Crystallography Open Database

Information card for entry 7158285

Preview

Coordinates	7158285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 N O2 S
Calculated formula	C19 H11 N O2 S
SMILES	s1c(c2ccccc2)cc2nc3c(cc2c1=O)cc(OC)cc3
Title of publication	Sodium sulphide promoted synthesis of fused quinoline at room temperature.
Authors of publication	Singh, Rashmi; Sharma, Vishal Prasad; Yadav, Priyanka; Sonker, Priyanka; Singh, Radhey Mohan; Tewari, Ashish Kumar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8108 - 8112
a	7.0134 ± 0.0004 Å
b	7.0858 ± 0.0005 Å
c	15.5319 ± 0.001 Å
α	96.28 ± 0.004°
β	90.168 ± 0.004°
γ	104.398 ± 0.004°
Cell volume	742.77 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0806
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	0.837
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7158285.cif
269775	2021-10-06	cif/ Updating files of 7158285, 7158286 Original log message: Adding full bibliography for 7158285--7158286.cif.	7158285.cif
269077	2021-09-10	cif/ Adding structures of 7158285, 7158286 via cif-deposit CGI script.	7158285.cif