Crystallography Open Database

Information card for entry 4028376

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Structure parameters

Formula	C31 H22 O4
Calculated formula	C31 H22 O4
SMILES	O=C1c2c(C3(C4=C1C1(CC4)C(=O)OC(=C1C(=O)c1ccccc1)c1ccccc1)CC3)cccc2
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	9.6495 ± 0.0004 Å
b	9.9895 ± 0.0004 Å
c	12.536 ± 0.0005 Å
α	72.726 ± 0.001°
β	82.333 ± 0.001°
γ	81.619 ± 0.001°
Cell volume	1136.36 ± 0.08 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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