Crystallography Open Database

Information card for entry 4025327

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Structure parameters

Formula	C31 H30 N2 O6 S
Calculated formula	C31 H30 N2 O6 S
SMILES	S(=O)(=O)(n1nc(c(c1c1ccc(cc1)C)C1CC1(C(=O)OC)C(=O)OC)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	1,3-Dipolar Cycloaddition Reactions of Vinylidenecyclopropane-Diesters with Aromatic Diazomethanes Generated in Situ
Authors of publication	Lei Wu; Min Shi
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2296 - 2301
a	9.2 ± 0.0013 Å
b	10.9423 ± 0.0015 Å
c	14.273 ± 0.002 Å
α	74.723 ± 0.002°
β	83.403 ± 0.002°
γ	88.871 ± 0.003°
Cell volume	1376.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1912
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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