Crystallography Open Database

Information card for entry 7120390

7120389 << 7120390 >> 7120391

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Structure parameters

Formula	C20 H26 O2
Calculated formula	C20 H26 O2
SMILES	O=C1C[C@H]2[C@@]3(C(=O)[C@H]1C(=C3)C)CC[C@@H]1[C@@]2(C=CCC1(C)C)C.O=C1C[C@@H]2[C@]3(C(=O)[C@@H]1C(=C3)C)CC[C@H]1[C@]2(C=CCC1(C)C)C
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	6.1485 ± 0.0005 Å
b	8.59 ± 0.0007 Å
c	16.0047 ± 0.0011 Å
α	95.985 ± 0.006°
β	95.246 ± 0.006°
γ	101.426 ± 0.007°
Cell volume	818.56 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	7120390.cif
198495	2017-07-06	cif/ Adding structures of 7120388, 7120389, 7120390, 7120391 via cif-deposit CGI script.	7120390.cif