Crystallography Open Database

Information card for entry 8107506

Preview

Coordinates	8107506.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-amino-2-chloro-4-fluoro-N-(N-isopropyl-N-methylsulfamoyl) benzamide
Formula	C11 H15 Cl F N3 O3 S
Calculated formula	C11 H15 Cl F N3 O3 S
SMILES	C(=O)(c1c(cc(c(c1)N)F)Cl)NS(=O)(=O)N(C)C(C)C
Title of publication	5-Amino-2-chloro-4-fluoro-N-(N-isopropyl-N-methylsulfamoyl) benzamide, C11H15O3ClFN3S
Authors of publication	Jie, Wang; Xiao, Shu-Zhen; Cong, Huang; Liu, Ya-Qiang; Peng, Da-Yong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	597 - 598
a	7.8107 ± 0.0011 Å
b	9.1644 ± 0.0013 Å
c	11.3521 ± 0.0015 Å
α	67.543 ± 0.002°
β	72.776 ± 0.002°
γ	88.529 ± 0.002°
Cell volume	713.76 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
286379 (current)	2023-09-18	cif/ Adding structures of 8107506 via cif-deposit CGI script.	8107506.cif