Crystallography Open Database

Information card for entry 7245036

Preview

Coordinates	7245036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O4 S
Calculated formula	C25 H23 N O4 S
SMILES	S(=O)(=O)(CC1(C(=O)N(C(=C1)c1ccc2ccccc2c1)C(=O)C)C)c1ccc(cc1)C
Title of publication	Metal- and base-free tandem sulfonylation/cyclization of 1,5-dienes with aryldiazonium salts via the insertion of sulfur dioxide
Authors of publication	Wang, Xiaohong; You, Fengzhi; Xiong, Baojian; Chen, Lei; Zhang, Xuemei; Lian, Zhong
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	26
Pages of publication	16745 - 16750
a	10.6128 ± 0.0003 Å
b	9.0112 ± 0.0003 Å
c	22.7652 ± 0.0007 Å
α	90°
β	95.487 ± 0.003°
γ	90°
Cell volume	2167.15 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.0766
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
275852 (current)	2022-06-07	cif/ Adding structures of 7245036 via cif-deposit CGI script.	7245036.cif