Crystallography Open Database

Information card for entry 8106993

Preview

Coordinates	8106993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 O4
Calculated formula	C20 H34 O4
SMILES	C1[C@@H](CC([C@H]2[C@@H](C[C@]34[C@H]([C@]12C)CC[C@H](C3)C(=C)[C@@H]4O)O)(C)C)O.O
Title of publication	Crystal structure of 5,5,9,13-tetramethyltetracyclo[10·2·1·01,10·04,9]pentadecane-3,7,14-triol, C20H34O4
Authors of publication	Zhao, Chen-Liang; Zhang, Jing-Jie; Zhang, Qi-Long; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	745 - 746
a	6.222 ± 0.002 Å
b	13.705 ± 0.005 Å
c	21.903 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1867.7 ± 1.1 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	0.1091
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
282200 (current)	2023-04-03	cif/ Adding structures of 8106993 via cif-deposit CGI script.	8106993.cif