Crystallography Open Database

Information card for entry 4511761

Preview

Coordinates	4511761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 O2
Calculated formula	C21 H30 O2
SMILES	C1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@@]12C)C)C(=O)C
Title of publication	Polymorphism of Progesterone: A New Approach for the Formation of Form II and the Relative Stabilities of Form I and Form II
Authors of publication	Sarkar, Anindita; Ragab, Doaa; Rohani, Sohrab
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4574
a	6.2062 ± 0.0018 Å
b	12.573 ± 0.005 Å
c	22.12 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1726 ± 1.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511761.cif
122857	2014-09-06	cif/ Updating files of 4511761 Original log message: Adding full bibliography for 4511761.cif.	4511761.cif
122189	2014-08-19	cif/ Adding structures of 4511761 via cif-deposit CGI script.	4511761.cif