Crystallography Open Database

Information card for entry 8106945

Preview

Coordinates	8106945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 O3
Calculated formula	C21 H34 O3
SMILES	O(C(=O)[C@]12[C@H](CC[C@H]2[C@H]2[C@@](CC1)(CC[C@@](O)(C=C2)C)C)C(C)C)C
Title of publication	Crystal structure of methyl 8-hydroxy-3-isopropyl-5a,8-dimethyl-2,3,4,5,5a,6,7,8,10a,10b-decahydrocyclohepta[e]indene-3a(1H)-carboxylate, C21H34O3
Authors of publication	Brito, Iván; Bórquez, Jorge; Simirgiotis, Mario; Cárdenas, Alejandro; Molina-Salinas, Gloria M.; Jerz, Gerold; Peña-Rodriguez, Luis Manuel; Winterhalter, Peter
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	579 - 582
a	7.542 ± 0.0007 Å
b	11.6929 ± 0.0011 Å
c	22.657 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1998.1 ± 0.3 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	0.04
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281996 (current)	2023-03-23	cif/ Adding structures of 8106945 via cif-deposit CGI script.	8106945.cif