Crystallography Open Database

Information card for entry 7120389

7120388 << 7120389 >> 7120390

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Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	O1CC[C@@H]2[C@]3(OC)[C@H]1C=C[C@]1([C@H]2[C@H](CC1)C)C3=O.O1CC[C@H]2[C@@]3(OC)[C@@H]1C=C[C@@]1([C@@H]2[C@@H](CC1)C)C3=O
Title of publication	A divergent [5+2] cascade approach to bicyclo[3.2.1]octanes: facile synthesis of ent-kaurene and cedrene-type skeletons
Authors of publication	He, Chi; Bai, Zengbing; Hu, Jialei; Wang, Bingnan; Xie, Hujun; Yu, Lei; Ding, Hanfeng
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.4777 ± 0.001 Å
b	8.9184 ± 0.0007 Å
c	12.908 ± 0.0009 Å
α	90°
β	96.233 ± 0.008°
γ	90°
Cell volume	1313.49 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120389.cif
198495	2017-07-06	cif/ Adding structures of 7120388, 7120389, 7120390, 7120391 via cif-deposit CGI script.	7120389.cif