Crystallography Open Database

Information card for entry 7158159

Preview

Coordinates	7158159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O2 S
Calculated formula	C26 H21 N3 O2 S
SMILES	c1(c2ccccc2ccc1O)c1n(nnc1S(c1ccccc1)=O)[C@H](C)c1ccccc1
Title of publication	Synthesis of homochiral sulfanyl- and sulfoxide-substituted naphthyltriazoles and study of the conformational stability.
Authors of publication	Vroemans, Robby; Ribone, Sergio R.; Thomas, Joice; Van Meervelt, Luc; Ollevier, Thierry; Dehaen, Wim
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	29
Pages of publication	6521 - 6526
a	21.3972 ± 0.0003 Å
b	14.6607 ± 0.0002 Å
c	6.86195 ± 0.00011 Å
α	90°
β	90°
γ	90°
Cell volume	2152.58 ± 0.05 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
268911 (current)	2021-09-06	cif/ Updating files of 7158157, 7158158, 7158159, 7158160 Original log message: Adding full bibliography for 7158157--7158160.cif.	7158159.cif
267271	2021-07-06	cif/ Adding structures of 7158157, 7158158, 7158159, 7158160 via cif-deposit CGI script.	7158159.cif