Crystallography Open Database

Information card for entry 4028370

Preview

Coordinates	4028370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Cl2 O2
Calculated formula	C12 H10 Cl2 O2
SMILES	ClC1=CC2(OC3(CC3)C32CC3)C=C(Cl)C1=O
Title of publication	Photoinduced Reactions of para-Quinones with Bicyclopropylidene Leading to Diverse Polycyclic Compounds with Spirocyclopropanes
Authors of publication	Wei Wang; Wen-Jie Zhang; Lei Wang; Ching Kheng Quah; Hoong-Kun Fun; Jian-Hua Xu; Yan Zhang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6211 - 6222
a	19.9063 ± 0.0004 Å
b	6.7658 ± 0.0002 Å
c	17.8716 ± 0.0004 Å
α	90°
β	101.317 ± 0.0001°
γ	90°
Cell volume	2360.18 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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