Crystallography Open Database

Information card for entry 7118073

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Structure parameters

Chemical name	5-methyl-2-phenylbicyclo[3.2.1]oct-2-ene-6,8-dione
Formula	C15 H14 O2
Calculated formula	C15 H14 O2
SMILES	C1(=O)C[C@H]2C(=O)[C@]1(C)CC=C2c1ccccc1.C1(=O)C[C@@H]2C(=O)[C@@]1(C)CC=C2c1ccccc1
Title of publication	Synthesis of highly strained bicyclic[3.n.1]alkenes by a metal-catalyzed Conia-ene reaction
Authors of publication	Shivakrishna Kallepu; Krishna Kumar Gollapelli; Jagadeesh Babu Nanubolu; Rambabu Chegondi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16840
a	12.4961 ± 0.0008 Å
b	6.0394 ± 0.0004 Å
c	16.0699 ± 0.001 Å
α	90°
β	104.082 ± 0.001°
γ	90°
Cell volume	1176.33 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118073.cif
170678	2015-12-03	cif/ Adding structures of 7118073 via cif-deposit CGI script.	7118073.cif