Crystallography Open Database

Information card for entry 4124875

Preview

Structure parameters

Formula	C26 H23 Br O2
Calculated formula	C26 H23 Br O2
SMILES	Brc1ccc([C@@H]2C=C(C[C@@H](c3ccccc3)[C@@H]2C(=O)c2c(O)cccc2)C)cc1
Title of publication	Asymmetric Syntheses of the Flavonoid Diels-Alder Natural Products Sanggenons C and O.
Authors of publication	Qi, Chao; Xiong, Yuan; Eschenbrenner-Lux, Vincent; Cong, Huan; Porco, Jr, John A
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	3
Pages of publication	798 - 801
a	11.8799 ± 0.001 Å
b	12.0496 ± 0.0012 Å
c	14.8783 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2129.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124875.cif
175785	2016-02-04	cif/ Updating files of 4124874, 4124875 Original log message: Adding full bibliography for 4124874--4124875.cif.	4124875.cif
174577	2016-01-20	cif/ Adding structures of 4124875 via cif-deposit CGI script.	4124875.cif