Crystallography Open Database

Information card for entry 1552846

Preview

Coordinates	1552846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 O5
Calculated formula	C25 H38 O5
SMILES	O1[C@H](CC[C@H]2[C@H](C=CC3=C[C@@H](C[C@H](OC(=O)C(CC)(C)C)[C@H]23)C)C)C[C@@H](O)CC1=O
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	6.0587 ± 0.0003 Å
b	16.4386 ± 0.001 Å
c	23.3475 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2325.3 ± 0.2 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 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	0.2101
Residual factor for significantly intense reflections	0.1079
Weighted residual factors for significantly intense reflections	0.1813
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
227479 (current)	2019-11-12	cif/ Adding structures of 1552843, 1552844, 1552845, 1552846, 1552847 via cif-deposit CGI script.	1552846.cif