Crystallography Open Database

Information card for entry 7154738

Preview

Coordinates	7154738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O5 S
Calculated formula	C25 H22 N2 O5 S
SMILES	S(=O)(=O)(N1c2c(C3=NO[C@H](c4ccccc4)[C@]3(C(=O)OC)C1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c(C3=NO[C@@H](c4ccccc4)[C@@]3(C(=O)OC)C1)cccc2)c1ccc(cc1)C
Title of publication	A novel protocol for the facile construction of tetrahydroquinoline fused tricyclic frameworks via an intramolecular 1,3-dipolar nitrile oxide cycloaddition reaction.
Authors of publication	Bakthadoss, Manickam; Vinayagam, Varathan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	39
Pages of publication	10007 - 10014
a	9.1205 ± 0.0007 Å
b	22.1481 ± 0.0018 Å
c	11.2162 ± 0.001 Å
α	90°
β	100.14 ± 0.008°
γ	90°
Cell volume	2230.3 ± 0.3 Å³
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	0.1176
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
206162 (current)	2018-02-04	cif/ Updating space group information in entries 4344734, 4513805, 7037842, 7038102, 7038103, 7038104, 7038106, 7038307, 7154738, 7223767.	7154738.cif
161099	2015-10-08	cif/ Adding structures of 7154738, 7154739 via cif-deposit CGI script.	7154738.cif