Crystallography Open Database

Information card for entry 1574127

Preview

Coordinates	1574127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9.41 H6.12 O2.12 S1.41
Calculated formula	C9.41176 H6.11765 O2.11765 S1.41176
Title of publication	One-pot synthesis of diaroyl benzothiepine-1,1-dioxides.
Authors of publication	Chang, Meng-Yang; Hsueh, Nai-Chen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	15
Pages of publication	3572 - 3582
a	16.4453 ± 0.0006 Å
b	11.4878 ± 0.0005 Å
c	20.1149 ± 0.0008 Å
α	90°
β	91.894 ± 0.003°
γ	90°
Cell volume	3798 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
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	0.1221
Residual factor for significantly intense reflections	0.1004
Weighted residual factors for significantly intense reflections	0.2934
Weighted residual factors for all reflections included in the refinement	0.3212
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
301156 (current)	2025-07-06	cif/ Updating files of 1574120, 1574121, 1574122, 1574123, 1574124, 1574125, 1574126, 1574127 Original log message: Adding full bibliography for 1574120--1574127.cif.	1574127.cif
298369	2025-03-11	cif/ Adding structures of 1574120, 1574121, 1574122, 1574123, 1574124, 1574125, 1574126, 1574127 via cif-deposit CGI script.	1574127.cif