Crystallography Open Database

Information card for entry 1558973

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Structure parameters

Formula	C10 H8 O S3
Calculated formula	C10 H8 O S3
Title of publication	Lewis Acid-Assisted Ir(III) Reductive Elimination Enables Construction of Seven-Membered-Ring Sulfoxides
Authors of publication	He, Chuan; Yang, Wu; Li, Yingzi; Zhu, Jiefeng; Liu, Wentan; Ke, Jie
Journal of publication	Chemical Science
Year of publication	2020
a	8.1465 ± 0.0005 Å
b	14.4371 ± 0.0008 Å
c	8.884 ± 0.0005 Å
α	90°
β	100.673 ± 0.002°
γ	90°
Cell volume	1026.79 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0619
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558973.cif
255884	2020-09-04	cif/ Adding structures of 1558966, 1558967, 1558968, 1558969, 1558970, 1558971, 1558972, 1558973 via cif-deposit CGI script.	1558973.cif