Crystallography Open Database

Information card for entry 1559398

Preview

Coordinates	1559398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 O5
Calculated formula	C21 H28 O5
SMILES	C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C
Title of publication	Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution
Authors of publication	Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo
Journal of publication	IUCrJ
Year of publication	2020
Journal volume	7
Journal issue	6
a	7.7819 ± 0.0004 Å
b	10.0468 ± 0.0005 Å
c	23.6401 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1848.26 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0793
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
258575 (current)	2020-10-23	cif/ Adding structures of 1559398, 1559399, 1559400, 1559401, 1559402 via cif-deposit CGI script.	1559398.cif