Crystallography Open Database

Information card for entry 7243989

Preview

Coordinates	7243989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N O4
Calculated formula	C23 H17 N O4
SMILES	C1(=O)c2ccccc2C(=O)C21CC=C(C(=O)OCC)[C@@H]2c1ccc(C#N)cc1
Title of publication	[3+2] regioselective annulation reaction of 2-arylidene-1,3-indandiones towards synthesis of spirocyclopentenes: understanding the mechanism of γ-attack vs. α-attack using DFT studies
Authors of publication	Anwar, Shaik; Lin, Li-Tzu; Srinivasadesikan, V.; Gudise, Veera Babu; Chen, Kwunmin
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	61
Pages of publication	38648 - 38653
a	11.4044 ± 0.0013 Å
b	5.5305 ± 0.0007 Å
c	15.6417 ± 0.0018 Å
α	90°
β	95.178 ± 0.007°
γ	90°
Cell volume	982.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1724
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
270974 (current)	2021-12-02	cif/ Adding structures of 7243984, 7243985, 7243986, 7243987, 7243988, 7243989 via cif-deposit CGI script.	7243989.cif