Crystallography Open Database

Information card for entry 7120388

7120387 << 7120388 >> 7120389

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Structure parameters

Formula	C13 H15 Br O2
Calculated formula	C13 H15 Br O2
SMILES	BrC1=C[C@@]23[C@@H]([C@@H]4[C@@H]([C@H]1OCC4)C2=O)CCC3.BrC1=C[C@]23[C@H]([C@H]4[C@H]([C@@H]1OCC4)C2=O)CCC3
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	9.0905 ± 0.0002 Å
b	12.8885 ± 0.0003 Å
c	10.5064 ± 0.0003 Å
α	90°
β	106.194 ± 0.003°
γ	90°
Cell volume	1182.12 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7120388.cif
198495	2017-07-06	cif/ Adding structures of 7120388, 7120389, 7120390, 7120391 via cif-deposit CGI script.	7120388.cif