Crystallography Open Database

Information card for entry 2022956

2022955 << 2022956 >> 2022957

Preview

Coordinates	2022956.cif
Original IUCr paper	HTML

Structure parameters

Common name	1,4-diazepane
Chemical name	2,7-Bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
Formula	C19 H20 Cl2 N2 O
Calculated formula	C19 H20 Cl2 N2 O
Title of publication	Synthesis, crystal structure and computational analysis of 2,7-bis(4-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
Authors of publication	Akila, Shanmugasundaram; Vidhyasagar, Thankakan; Winfred Jebaraj, John Peter; Thiruvalluvar, Aravazhi Amalan; Rajeswari, Krishnan
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1212 - 1217
a	12.364 ± 0.007 Å
b	11.148 ± 0.005 Å
c	13.898 ± 0.007 Å
α	90°
β	96.5 ± 0.019°
γ	90°
Cell volume	1903.3 ± 1.7 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
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	0.0902
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287921 (current)	2023-12-01	cif/ hkl/ Adding structures of 2022956 via cif-deposit CGI script.	2022956.cif