Crystallography Open Database

Information card for entry 1558828

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Structure parameters

Formula	C13 H16 N2 O3 S
Calculated formula	C13 H16 N2 O3 S
SMILES	c1ccccc1COC(=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	8.685 ± 0.003 Å
b	8.736 ± 0.004 Å
c	9.845 ± 0.004 Å
α	93.793 ± 0.012°
β	115.772 ± 0.009°
γ	100.572 ± 0.012°
Cell volume	652.2 ± 0.5 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	0.0564
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558828.cif
255242	2020-08-12	cif/ Adding structures of 1558827, 1558828, 1558829 via cif-deposit CGI script.	1558828.cif