Crystallography Open Database

Information card for entry 7158287

Preview

Coordinates	7158287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H23 Br O6
Calculated formula	C35 H23 Br O6
SMILES	Brc1cc2occ(c(=O)c2cc1)[C@@H]([C@@H](C(=O)c1ccccc1)c1c(=O)oc2c(c1)cccc2)CC(=O)c1ccccc1
Title of publication	Asymmetric Michael reaction of 3-homoacyl coumarins with chromone-fused dienes toward enantioenriched coumarin chromone skeletons.
Authors of publication	Yan, Juzhang; Zheng, Xiurong; Zheng, Yangqing; Zhan, Ruoting; Huang, Huicai
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8102 - 8107
a	6.59045 ± 0.00005 Å
b	19.69096 ± 0.00012 Å
c	23.49012 ± 0.00017 Å
α	90°
β	90°
γ	90°
Cell volume	3048.37 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0467
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
269777 (current)	2021-10-06	cif/ Updating files of 7158287 Original log message: Adding full bibliography for 7158287.cif.	7158287.cif
269078	2021-09-10	cif/ Adding structures of 7158287 via cif-deposit CGI script.	7158287.cif