Crystallography Open Database

Information card for entry 1547211

Preview

Coordinates	1547211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O
Calculated formula	C19 H22 N2 O
SMILES	[C@H]1([C@@H](C)NC(=O)[C@H]([C@H](c2ccccc2)N1)C)c1ccccc1.[C@@H]1([C@H](C)NC(=O)[C@@H]([C@@H](c2ccccc2)N1)C)c1ccccc1
Title of publication	Synthesis, crystal structures and docking studies of 2,7-diphenyl-1,4-diazepan-5-one derivatives
Authors of publication	Maheshwaran Velusamy; Sethuvasan Sreenivasan; Ravichandran Kandasamy; Ponnuswamy Subbu; Sugumar Paramasivam; Ponnuswamy Mondikalipudur Nanjappagounder
Journal of publication	Chemistry Central Journal
Year of publication	2015
Journal volume	9
Pages of publication	17
a	11.198 ± 0.0005 Å
b	12.291 ± 0.0008 Å
c	13.361 ± 0.0004 Å
α	93.151 ± 0.005°
β	97.65 ± 0.003°
γ	92.66 ± 0.004°
Cell volume	1817.13 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1369
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
200976 (current)	2017-09-18	cif/ Adding structures of 1547211 via cif-deposit CGI script.	1547211.cif