Crystallography Open Database

Information card for entry 8106215

Preview

Coordinates	8106215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H29 N5 O3 S2
Calculated formula	C19 H29 N5 O3 S2
SMILES	S(=O)(Nc1nc(nc(n1)NS(=O)C(C)(C)C)c1ccccc1)C(C)(C)C.O(CC)C(=O)C
Title of publication	The crystal structure of 2-phenyl-4,6-bis(R-tert-butylsulfonamido)-1,3,5-triazine – ethyl acetate (2/1), C38H58N10O6S4
Authors of publication	Zuo, Zhenyu; Lei, Fuhou; Dai, Yang; Wang, Lu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	555 - 557
a	11.9542 ± 0.0005 Å
b	11.4057 ± 0.0005 Å
c	17.2763 ± 0.0008 Å
α	90°
β	96.38 ± 0.001°
γ	90°
Cell volume	2340.97 ± 0.18 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0336
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279496 (current)	2022-11-23	cif/ Adding structures of 8106215 via cif-deposit CGI script.	8106215.cif