Crystallography Open Database

Information card for entry 7243986

Preview

Coordinates	7243986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Br O4
Calculated formula	C22 H17 Br O4
SMILES	c1(ccc(cc1)C1C(=CCC21C(=O)c1ccccc1C2=O)C(=O)OCC)Br
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	18.073 ± 0.005 Å
b	5.5804 ± 0.0017 Å
c	19.888 ± 0.006 Å
α	90°
β	109.898 ± 0.008°
γ	90°
Cell volume	1886 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1029
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	7243986.cif