Crystallography Open Database

Information card for entry 7242816

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Structure parameters

Formula	C23 H21 Br N2 O2 S
Calculated formula	C23 H21 Br N2 O2 S
SMILES	c1(ccc(cc1)C1CC(C)(c2ccccc2)N(N=1)S(=O)(=O)c1ccc(cc1)C)Br
Title of publication	Brønsted acid-promoted hydroamination of unsaturated hydrazones: access to biologically important 5-arylpyrazolines
Authors of publication	He, Han; Xu, Ning; Zhang, Honglin; Chen, Bin; Hu, Zhengnan; Guo, Kang; Chun, Jianlin; Cao, Shujun; Zhu, Yingguang
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	28
Pages of publication	17340 - 17345
a	12.3545 ± 0.0004 Å
b	11.999 ± 0.0004 Å
c	14.3274 ± 0.0006 Å
α	90°
β	94.051 ± 0.001°
γ	90°
Cell volume	2118.61 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7242816.cif
265124	2021-05-12	cif/ Adding structures of 7242816 via cif-deposit CGI script.	7242816.cif