Crystallography Open Database

Information card for entry 8105081

Preview

Coordinates	8105081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N6 O7 S
Calculated formula	C19 H28 N6 O7 S
SMILES	S(=O)(=O)(N[C@@H](CCCN/C(=N/N(=O)=O)N)C(=O)OC)c1cccc2cc(cnc12)C.OCC
Title of publication	Crystal structure of methyl (E)-N 2-((3-methylquinolin-8-yl)sulfonyl)-Nω′-nitro-L-argininate - ethanol (1/1), C19H28N6O7S
Authors of publication	Jiang, Binli; Zhou, Guo-Chun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	275 - 277
a	8.1573 ± 0.0001 Å
b	17.4823 ± 0.0001 Å
c	9.1162 ± 0.0001 Å
α	90°
β	116.432 ± 0.001°
γ	90°
Cell volume	1164.14 ± 0.02 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274745 (current)	2022-04-28	cif/ Adding structures of 8105081 via cif-deposit CGI script.	8105081.cif