Crystallography Open Database

Information card for entry 4119502

4119501 << 4119502 >> 4119503

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Coordinates	4119502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H21 N2 O4 S
Calculated formula	C22 H18 N2 O3 S
SMILES	c1(=O)n(cc(c2ccccc2)n1c1ccccc1)S(=O)(=O)c1ccc(cc1)C
Title of publication	Transannulation of 1-Sulfonyl-1,2,3-triazoles with Heterocumulenes
Authors of publication	Stepan Chuprakov; Sen Wai Kwok; Valery V. Fokin
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	4652 - 4655
a	21.68 ± 0.05 Å
b	5.975 ± 0.014 Å
c	31.44 ± 0.07 Å
α	90°
β	91.72 ± 0.06°
γ	90°
Cell volume	4071 ± 16 Å³
Cell temperature	94 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1507
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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