Crystallography Open Database

Information card for entry 7159338

Preview

Coordinates	7159338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 Br O3
Calculated formula	C31 H21 Br O3
SMILES	Brc1c(cccc1)[C@H]1[C@@]2(Oc3ccccc3C2=O)[C@@H](c2ccccc2)[C@@H]2c3c(C(=O)[C@H]12)cccc3.Brc1c(cccc1)[C@@H]1[C@]2(Oc3ccccc3C2=O)[C@H](c2ccccc2)[C@H]2c3c(C(=O)[C@@H]12)cccc3
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	12.3698 ± 0.0005 Å
b	17.4754 ± 0.0008 Å
c	12.4146 ± 0.0005 Å
α	90°
β	117.668 ± 0.002°
γ	90°
Cell volume	2376.76 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1129
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.2545
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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.	7159338.cif
282974	2023-05-04	cif/ Adding structures of 7159338, 7159339 via cif-deposit CGI script.	7159338.cif