Crystallography Open Database

Information card for entry 7119025

7119024 << 7119025 >> 7119026

Preview

Coordinates	7119025.cif
External links	PubChem

Structure parameters

Chemical name	cyclonasturlexin
Formula	C11 H10 N2 S2
Calculated formula	C11 H10 N2 S2
SMILES	S1c2cccc3[nH]cc(CN=C1SC)c23
Title of publication	Unveiling the first indole-fused thiazepine: structure, synthesis and biosynthesis of cyclonasturlexin, a remarkable cruciferous phytoalexin
Authors of publication	M. S. C. Pedras; Q. H. To
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	5880
a	9.2746 ± 0.0003 Å
b	10.8353 ± 0.0004 Å
c	11.1364 ± 0.0004 Å
α	91.652 ± 0.002°
β	103.923 ± 0.002°
γ	90.151 ± 0.002°
Cell volume	1085.75 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119025.cif
183313	2016-06-10	cif/ Adding structures of 7119025 via cif-deposit CGI script.	7119025.cif