Crystallography Open Database

Information card for entry 1558829

Preview

Coordinates	1558829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N4 O5 S3
Calculated formula	C21 H26 N4 O5 S3
SMILES	c1ccccc1COC(=O)NC1(CSC1)C(=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	9.3649 ± 0.0006 Å
b	16.1291 ± 0.0011 Å
c	15.8386 ± 0.0008 Å
α	90°
β	103.398 ± 0.002°
γ	90°
Cell volume	2327.3 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
255242 (current)	2020-08-12	cif/ Adding structures of 1558827, 1558828, 1558829 via cif-deposit CGI script.	1558829.cif