Crystal structure of a second polymorph of germacrone, C[subscript 15]H[subscript 22]O

Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.

doi:10.1017/S0885715622000057

Crystal structure of a second polymorph of germacrone, C[subscript 15]H[subscript 22]O

Journal Article · 01 June 2022 · Powder Diffr.

DOI:https://doi.org/10.1017/S0885715622000057· OSTI ID:1900726

Kaduk, James A.; Gates-Rector, Stacy; Blanton, Thomas N.

Research Organization:: Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US)

Sponsoring Organization:: DOE - Office Of Science; DOE - BASIC ENERGY SCIENCES

OSTI ID:: 1900726

Journal Information:: Powder Diffr., Journal Name: Powder Diffr. Journal Issue: (2) Vol. 37

Country of Publication:: United States

Language:: ENGLISH

References (19)

GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
Bonded-atom fragments for describing molecular charge densities Hirshfeld, F. L. Theoretica Chimica Acta, Vol. 44, Issue 2 https://doi.org/10.1007/BF00549096	journal	January 1977
Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea Gatti, C.; Saunders, V. R.; Roetti, C. The Journal of Chemical Physics, Vol. 101, Issue 12 https://doi.org/10.1063/1.467882	journal	December 1994
EXPO2013 : a kit of tools for phasing crystal structures from powder data Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo Journal of Applied Crystallography, Vol. 46, Issue 4 https://doi.org/10.1107/S0021889813013113	journal	July 2013
Structure validation in chemical crystallography Spek, Anthony L. Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155 https://doi.org/10.1107/S090744490804362X	journal	January 2009
Mercury 4.0 : from visualization to analysis, design and prediction Macrae, Clare F.; Sovago, Ioana; Cottrell, Simon J. Journal of Applied Crystallography, Vol. 53, Issue 1 https://doi.org/10.1107/S1600576719014092	journal	February 2020
The configuration and conformation of isogermacrone. The significance of crossed conformations in olefinic cyclisations Jacobsson, Ulla; Norin, Torbjörn; Weber, Michael Tetrahedron, Vol. 41, Issue 10 https://doi.org/10.1016/S0040-4020(01)96572-X	journal	January 1985
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The Powder Diffraction File: a quality materials characterization database Gates-Rector, Stacy; Blanton, Thomas Powder Diffraction, Vol. 34, Issue 4 https://doi.org/10.1017/S0885715619000812	journal	November 2019
Retrieval of Crystallographically-Derived Molecular Geometry Information Bruno, Ian J.; Cole, Jason C.; Kessler, Magnus Journal of Chemical Information and Computer Sciences, Vol. 44, Issue 6 https://doi.org/10.1021/ci049780b	journal	November 2004
Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D) van de Streek, Jacco; Neumann, Marcus A. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 70, Issue 6, p. 1020-1032 https://doi.org/10.1107/S2052520614022902	journal	December 2014
State-Of-The-Art High-Resolution Powder X-Ray Diffraction (Hrpxrd) Illustrated with Rietveld Structure Refinement of Quartz, Sodalite, Tremolite, and Meionite Antao, S. M.; Hassan, I.; Wang, J. The Canadian Mineralogist, Vol. 46, Issue 6 https://doi.org/10.3749/canmin.46.5.1501	journal	December 2008
PubChem 2019 update: improved access to chemical data Kim, Sunghwan; Chen, Jie; Cheng, Tiejun Nucleic Acids Research, Vol. 47, Issue D1 https://doi.org/10.1093/nar/gky1033	journal	October 2018
The Cambridge Structural Database Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179 https://doi.org/10.1107/S2052520616003954	journal	April 2016
A twelve-analyzer detector system for high-resolution powder diffraction Lee, Peter L.; Shu, Deming; Ramanathan, Mohan Journal of Synchrotron Radiation, Vol. 15, Issue 5 https://doi.org/10.1107/S0909049508018438	journal	July 2008
New software for statistical analysis of Cambridge Structural Database data Sykes, Richard A.; McCabe, Patrick; Allen, Frank H. Journal of Applied Crystallography, Vol. 44, Issue 4 https://doi.org/10.1107/S0021889811014622	journal	June 2011
A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results Wang, Jun; Toby, Brian H.; Lee, Peter L. Review of Scientific Instruments, Vol. 79, Issue 8 https://doi.org/10.1063/1.2969260	journal	August 2008
Crystal structure of atomoxetine hydrochloride (Strattera), C ₁₇ H ₂₂ NOCl Kaduk, James A.; Crowder, Cyrus E.; Zhong, Kai Powder Diffraction, Vol. 29, Issue 3 https://doi.org/10.1017/S0885715614000517	journal	June 2014
Quantum-mechanical condensed matter simulations with CRYSTAL Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1360	journal	March 2018

Similar Records

Crystal structure of levalbuterol hydrochloride polymorph A (Xopenex), C[subscript 13]H[subscript 22]NO[subscript 3]Cl

Journal Article · 2016 · Powder Diffraction · OSTI ID:1229902

Crystal structure of nilotinib, C[subscript 28]H[subscript 22]F[subscript 3]N[subscript 7]O

Journal Article · 2015 · Powder Diffraction · OSTI ID:1225086

Crystal structure of rilpivirine, C[subscript 22]H[subscript 18]N[subscript 6]

Journal Article · 2015 · Powder Diffraction · OSTI ID:1225083

Crystal structure of a second polymorph of germacrone, C[subscript 15]H[subscript 22]O

Citation Formats

References (19)

Similar Records

Related Subjects