Crystallography Open Database

Information card for entry 7120729

7120728 << 7120729 >> 7120730

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Structure parameters

Chemical name	3-Acetyl-2-benzyl-4,7-diphenylbicyclo[3.3.1]non-2-en-9-one
Formula	C30 H28 O2
Calculated formula	C30 H28 O2
SMILES	C(c1ccccc1)C1=C([C@@H](c2ccccc2)[C@@H]2C[C@@H](c3ccccc3)C[C@H]1C2=O)C(=O)C.C(c1ccccc1)C1=C([C@H](c2ccccc2)[C@H]2C[C@H](c3ccccc3)C[C@@H]1C2=O)C(=O)C
Title of publication	Stereoselective synthesis of bicyclo[3.n.1]alkenone frameworks by Lewis acid-catalysis
Authors of publication	Pathipati, Stalin R.; Eriksson, Lars; Selander, Nicklas
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.6026 ± 0.0003 Å
b	16.1479 ± 0.0004 Å
c	12.6458 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2369.29 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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.	7120729.cif
201568	2017-10-03	cif/ Adding structures of 7120729 via cif-deposit CGI script.	7120729.cif