Crystallography Open Database

Information card for entry 7159339

Preview

Coordinates	7159339.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hd_fjy21
Formula	C25 H19 Cl O2
Calculated formula	C25 H19 Cl O2
SMILES	Clc1ccc([C@@H]2[C@H]([C@H](c3ccccc3)[C@@H]3[C@H]2C(=O)c2ccccc32)C=O)cc1.Clc1ccc([C@H]2[C@@H]([C@@H](c3ccccc3)[C@H]3[C@@H]2C(=O)c2ccccc32)C=O)cc1
Title of publication	A regioselective [3 + 2] cycloaddition reaction of 2-benzylidene-1-indenones with functional olefins to access indanone-fused 2D/3D skeletons.
Authors of publication	Deng, Yi-Hang; Zhang, Chuan-Bao; Sun, Jun-Jie; Xu, Wen-Li; Fu, Ji-Ya
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	21
Pages of publication	4388 - 4392
a	22.4516 ± 0.0005 Å
b	22.4516 ± 0.0005 Å
c	7.6085 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3835.25 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284332 (current)	2023-06-05	cif/ Updating files of 7159338, 7159339 Original log message: Adding full bibliography for 7159338--7159339.cif.	7159339.cif
282974	2023-05-04	cif/ Adding structures of 7159338, 7159339 via cif-deposit CGI script.	7159339.cif