Crystallography Open Database

Information card for entry 7242857

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Structure parameters

Formula	C21 H20 Br N O4 S
Calculated formula	C21 H20 Br N O4 S
SMILES	Br[C@@H]1[C@H]2S(=O)C([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C
Title of publication	A systematic investigation on the impact of the level of oxidation at sulfur and the configuration of R/S-sulfoxide on the solid structure
Authors of publication	Zhou, Yanan; Ma, Hongzhi; Yang, Zhongxing; Wu, Chengjun; Sun, Tiemin
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	23
Pages of publication	4181 - 4193
a	11.0865 ± 0.0015 Å
b	11.0865 ± 0.0015 Å
c	16.544 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2033.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1248
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

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242857.cif
267128	2021-07-05	cif/ Updating files of 7242854, 7242855, 7242856, 7242857 Original log message: Adding full bibliography for 7242854--7242857.cif.	7242857.cif
265231	2021-05-15	cif/ Adding structures of 7242854, 7242855, 7242856, 7242857 via cif-deposit CGI script.	7242857.cif