Crystallography Open Database

Information card for entry 7157511

Preview

Coordinates	7157511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NRVS1
Formula	C14 H10 N2 O2 S
Calculated formula	C14 H10 N2 O2 S
SMILES	s1c(nc2c1cc1OCOc1c2)c1c(N)cccc1
Title of publication	Isatin as a 2-aminobenzaldehyde surrogate: transition metal-free efficient synthesis of 2-(2'-aminophenyl)benzothiazole derivatives.
Authors of publication	Singh, Manpreet; Vaishali, ?; Paul, Avijit Kumar; Singh, Virender
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	23
Pages of publication	4459 - 4469
a	12.7318 ± 0.001 Å
b	9.1027 ± 0.0007 Å
c	20.8094 ± 0.0015 Å
α	90°
β	96.677 ± 0.002°
γ	90°
Cell volume	2395.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7157511.cif
257920	2020-10-06	cif/ Updating files of 7157511 Original log message: Adding full bibliography for 7157511.cif.	7157511.cif
253986	2020-07-06	cif/ Updating files of 7157511 Original log message: Adding full bibliography for 7157511.cif.	7157511.cif
252237	2020-05-21	cif/ Adding structures of 7157511 via cif-deposit CGI script.	7157511.cif