Crystallography Open Database

Information card for entry 1558827

Preview

Coordinates	1558827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N3 O4 S2
Calculated formula	C17 H21 N3 O4 S2
SMILES	c1ccccc1COC(=O)NC1(CSC1)C(=O)NC1(CSC1)C(=O)NC
Title of publication	Conformation control through concurrent N‒H···S and N‒H···O=C hydrogen bonding and hyperconjugation effects
Authors of publication	Imani, Zeynab; Mundlapati, V. Rao; Goldsztejn, Gildas; Brenner, Valerie; Gloaguen, Eric; Guillot, Régis; Baltaze, Jean-Pierre; Le Barbu-Debus, Katia; Robin, Sylvie; Zehnacker, Anne; MONS, Michel; Aitken, David J.
Journal of publication	Chemical Science
Year of publication	2020
a	11.823 ± 0.011 Å
b	14.91 ± 0.02 Å
c	17.77 ± 0.03 Å
α	66.73 ± 0.06°
β	84.29 ± 0.05°
γ	75.73 ± 0.05°
Cell volume	2789 ± 7 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0743
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	neutron
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
255242 (current)	2020-08-12	cif/ Adding structures of 1558827, 1558828, 1558829 via cif-deposit CGI script.	1558827.cif