Crystallography Open Database

Information card for entry 4503108

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Structure parameters

Formula	C22 H34 O6
Calculated formula	C22 H34 O6
SMILES	O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2[C@H](O)C[C@@]2([C@@H]1CC[C@@]2(O)C(=O)CO)C)C.OC
Title of publication	Effect of Solvent on the Crystal Structure and Habit of Hydrocortisone
Authors of publication	Chen, Jianxin; Wang, Jingkang; Ulrich, Joachim; Yin, Qiuxiang; Xue, Lvzhong
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1490
a	7.7048 ± 0.0015 Å
b	14.356 ± 0.003 Å
c	18.4 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2035.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0365
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503108.cif
179562	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503108.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503108.cif
41355	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503108 via cif-deposit CGI script.	4503108.cif