Crystallography Open Database

Information card for entry 2023295

2023294 << 2023295 >> 2023296

Preview

Coordinates	2023295.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-Cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
Formula	C25 H17 N O3
Calculated formula	C25 H17 N O3
Title of publication	Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate
Authors of publication	Harish Kumar, Mahadevaiah; Santhosh Kumar, Shivakumar; Devarajegowda, Hirehalli Chikkegowda; Srinivasa, Hosapalya Thimmaiah; Palakshamurthy, Bandrehalli Siddagangaiah
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1180 - 1185
a	9.3141 ± 0.0003 Å
b	6.7593 ± 0.0002 Å
c	15.3574 ± 0.0005 Å
α	90°
β	105.163 ± 0.001°
γ	90°
Cell volume	933.19 ± 0.05 Å³
Cell temperature	285 ± 2 K
Ambient diffraction temperature	285 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
296782 (current)	2024-12-07	cif/ Updating files of 2023295 Original log message: Adding full bibliography for 2023295.cif.	2023295.cif
295588	2024-10-23	cif/ Adding structures of 2023295 via cif-deposit CGI script.	2023295.cif