Crystallography Open Database

Information card for entry 8107682

Preview

Coordinates	8107682.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 5-nitro-2-(tosyloxy)benzoate
Formula	C15 H13 N O7 S
Calculated formula	C15 H13 N O7 S
SMILES	c1(c(ccc(c1)N(=O)=O)OS(=O)(=O)c1ccc(cc1)C)C(=O)OC
Title of publication	The crystal structure of methyl 5-nitro-2-(tosyloxy)benzoate, C15H13NO7S
Authors of publication	Deng, Shao-Wen; Yuan, Lin; Li, Zhong-Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1133 - 1134
a	6.599 ± 0.0011 Å
b	7.7259 ± 0.0013 Å
c	16.428 ± 0.003 Å
α	79.1416 ± 0.0018°
β	79.4782 ± 0.0016°
γ	81.1835 ± 0.0018°
Cell volume	802.6 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
287802 (current)	2023-11-27	cif/ Adding structures of 8107682 via cif-deposit CGI script.	8107682.cif