Crystallography Open Database

Information card for entry 7246990

Preview

Coordinates	7246990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N O5
Calculated formula	C24 H22 N O5
SMILES	OCc1n(c2ccc(OC)cc2)c2c(C(=O)c3c2cccc3)c1C(=O)OC(C)(C)C
Title of publication	POCl<sub>3</sub> mediated one-pot deoxygenative aromatization and electrophilic chlorination of dihydroxy-2-methyl-4-oxo-indeno[1,2-<i>b</i>]pyrroles.
Authors of publication	Nasuhipur, Forough; Ghasemi, Zarrin; Poupon, Morgane; Dušek, Michal
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	26
Pages of publication	17812 - 17816
a	8.8388 ± 0.0003 Å
b	21.2913 ± 0.0005 Å
c	10.8389 ± 0.0004 Å
α	90°
β	91.297 ± 0.003°
γ	90°
Cell volume	2039.25 ± 0.11 Å³
Cell temperature	95 ± 0.4 K
Ambient diffraction temperature	95 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	0.0869
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2459
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for significantly intense reflections	4.3015
Goodness-of-fit parameter for all reflections included in the refinement	3.776
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284816 (current)	2023-07-05	cif/ Adding structures of 7246990 via cif-deposit CGI script.	7246990.cif