Crystallography Open Database

Information card for entry 7120391

7120390 << 7120391 >> 7120392

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Structure parameters

Formula	C16 H16 F6 O3
Calculated formula	C16 H16 F6 O3
SMILES	FC(F)(F)C(O[C@@]12OCC[C@H]2[C@@H]2[C@@]3(C=C[C@H]1C3=O)CCC2)C(F)(F)F.FC(F)(F)C(O[C@]12OCC[C@@H]2[C@H]2[C@]3(C=C[C@@H]1C3=O)CCC2)C(F)(F)F
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	7.6511 ± 0.0006 Å
b	10.6171 ± 0.0017 Å
c	11.0543 ± 0.0014 Å
α	65.681 ± 0.014°
β	78.962 ± 0.01°
γ	83.688 ± 0.01°
Cell volume	802.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7120391.cif
198495	2017-07-06	cif/ Adding structures of 7120388, 7120389, 7120390, 7120391 via cif-deposit CGI script.	7120391.cif