Crystallography Open Database

Information card for entry 1552844

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Structure parameters

Formula	C25 H38 O5
Calculated formula	C25 H38 O5
SMILES	O(C(=O)C(CC)(C)C)[C@@H]1[C@@H]2[C@H]([C@H](C=CC2=C[C@@H](C1)C)C)CC[C@H]1OC(=O)C[C@H](O)C1
Title of publication	Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.
Authors of publication	Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.
Journal of publication	Molecular pharmaceutics
Year of publication	2018
Journal volume	15
Journal issue	11
Pages of publication	5349 - 5360
a	6.0018 ± 0.0006 Å
b	16.139 ± 0.002 Å
c	23.448 ± 0.003 Å
α	90 ± 0.007°
β	90.032 ± 0.007°
γ	90°
Cell volume	2271.2 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552844.cif
227479	2019-11-12	cif/ Adding structures of 1552843, 1552844, 1552845, 1552846, 1552847 via cif-deposit CGI script.	1552844.cif