Crystallography Open Database

Information card for entry 7111530

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Structure parameters

Formula	C25 H21 Cl
Calculated formula	C25 H21 Cl
SMILES	Clc1ccc(C23C=CC=CC=C2C(=CC3=C(C)C)c2ccccc2)cc1
Title of publication	Photolysis of diarylvinylcyclopropenes for the construction of 1-methylene-8a-aryl-1,8a-dihydroazulene skeletons
Authors of publication	Yu, Fang-Fang; Yang, Wang-Gui; Shi, Min
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	11
Pages of publication	1392 - 1394
a	11.1389 ± 0.0013 Å
b	13.32 ± 0.0016 Å
c	12.4925 ± 0.0015 Å
α	90°
β	91.325 ± 0.002°
γ	90°
Cell volume	1853 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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.	7111530.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111530.cif
96623	2014-01-29	cif/ Adding structures of 7111530 via cif-deposit CGI script.	7111530.cif