Crystallography Open Database

Information card for entry 2023240

2023239 << 2023240 >> 2023241

Preview

Coordinates	2023240.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-(2-Chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Formula	C33 H29 Cl N2 O2
Calculated formula	C33 H29 Cl N2 O2
SMILES	ClCC(=O)N1[C@H]([C@H]2C(=O)[C@@H]([C@H]1c1ccccc1)[C@H](N[C@H]2c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Crystal structure, Hirshfeld surface analysis, DFT and the molecular docking studies of 3-(2-chloroacetyl)-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonan-9-one
Authors of publication	Divyabharathi, Sivagnanam; Karthiga, Anjalai Ramachandran; Shalo, Rajans Reshwen; Rajeswari, Krishnan; Vidhyasagar, Thankakan; Selvanayagam, Sivashanmugam
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	9
Pages of publication	981 - 985
a	9.229 ± 0.003 Å
b	19.235 ± 0.006 Å
c	30.058 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5336 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.155
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
294309 (current)	2024-08-31	cif/ Adding structures of 2023240 via cif-deposit CGI script.	2023240.cif