Crystallography Open Database

Information card for entry 7157762

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Structure parameters

Formula	C26 H21 Br O5
Calculated formula	C26 H21 Br O5
SMILES	Brc1ccc(C(=O)Oc2c(cc3[C@@H]([C@H](Oc3c2)c2cc3OCOc3cc2)C)CC=C)cc1.Brc1ccc(C(=O)Oc2c(cc3[C@H]([C@@H](Oc3c2)c2cc3OCOc3cc2)C)CC=C)cc1
Title of publication	Burchellin and its stereoisomers: total synthesis, structural elucidation and antiviral activity
Authors of publication	Wang, Ru-Bing; Ren, Xiao-Dong; He, Jie; Zhu, Shan-Shan; Xie, Hui-Ru; Su, Guo-Zhu; Ma, Shuang-Gang; Yu, Shi-Shan
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2020
Journal volume	18
Journal issue	44
Pages of publication	9081 - 9087
a	11.6835 ± 0.0005 Å
b	10.2297 ± 0.0004 Å
c	18.6723 ± 0.0004 Å
α	90°
β	101.857 ± 0.002°
γ	90°
Cell volume	2184.07 ± 0.14 Å³
Cell temperature	109.4 ± 0.2 K
Ambient diffraction temperature	109.4 ± 0.2 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	0.045
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157762.cif
259448	2020-12-02	cif/ Adding structures of 7157762 via cif-deposit CGI script.	7157762.cif