Crystallography Open Database

Information card for entry 1520633

1520632 << 1520633 >> 1520634

Preview

Structure parameters

Common name	CWS-621
Formula	C22 H21 Br N2 O3 S2
Calculated formula	C22 H21 Br N2 O3 S2
SMILES	Brc1c(S(=O)(=NC(=N\S(=O)(=O)c2ccc(cc2)C)\Cc2ccccc2)C)cccc1
Title of publication	Synthesis of N-Imidoyl and N-Oxoimidoyl Sulfoximines from 1-Alkynes, N-Sulfonyl Azides, and Sulfoximines.
Authors of publication	Choi, Wonseok; Kim, Jaeeun; Ryu, Taekyu; Kim, Ki-Bbeum; Lee, Phil Ho
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3330 - 3333
a	11.7745 ± 0.0002 Å
b	15.3391 ± 0.0003 Å
c	24.3582 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4399.34 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520633.cif
140262	2015-07-05	cif/ Updating files of 1520633, 1520634 Original log message: Adding full bibliography for 1520633--1520634.cif.	1520633.cif
139528	2015-06-24	cif/ Adding structures of 1520633 via cif-deposit CGI script.	1520633.cif