Crystallography Open Database

Information card for entry 7160174

Preview

Coordinates	7160174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O2
Calculated formula	C21 H17 N O2
Title of publication	MeOTf-catalyzed Friedel-Crafts alkylation of benzoxazolones, benzothiazolones, indolinones and benzimidazolones with activated secondary alcohols.
Authors of publication	Duari, Surajit; Biswas, Subrata; Roy, Arnab; Maity, Srabani; Elsharif, Asma M.; Biswas, Srijit
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	44
Pages of publication	8801 - 8810
a	6.0708 ± 0.0012 Å
b	12.58 ± 0.002 Å
c	21.139 ± 0.004 Å
α	90°
β	91.779 ± 0.007°
γ	90°
Cell volume	1613.6 ± 0.5 Å³
Cell temperature	229.24 K
Ambient diffraction temperature	229.24 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
296661 (current)	2024-12-06	cif/ Updating files of 7160174, 7160175 Original log message: Adding full bibliography for 7160174--7160175.cif.	7160174.cif
295374	2024-10-09	cif/ Adding structures of 7160174, 7160175 via cif-deposit CGI script.	7160174.cif