Crystallography Open Database

Information card for entry 1551738

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Structure parameters

Chemical name	5,10-dimethyl-1-hydroxy-3,11,13-tribromo -hexahydroazulino[6,7-b] furan-4,12-dione
Formula	C15 H17 Br3 O4
Calculated formula	C15 H17 Br3 O4
SMILES	BrC1=C[C@]2(O)[C@@](C1=O)([C@@H]1OC(=O)[C@@](Br)([C@@H]1CC[C@@H]2C)CBr)C
Title of publication	Crystal Structure of 3,8-Dibromo-3-(bromomethyl)-3,3a,4,5,6,6a-hexahydro-6a-hydroxy-6,9a-dimethylazuleno[4,5-b]furan-2,9-dione—A Sesquiterpene Lactone
Authors of publication	KAPOOR, Kamini; GUPTA, Vivek K.; SHAH, Bhahwal A.; ANDOTRA, Samar S.; TANEJA, Subhash C.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2011
Journal volume	27
Pages of publication	67
a	7.917 ± 0.0006 Å
b	10.7305 ± 0.0006 Å
c	10.4145 ± 0.0008 Å
α	90°
β	109.246 ± 0.009°
γ	90°
Cell volume	835.3 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0644
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551738.cif
216350	2019-06-20	cif/ Adding structures of 1551738 via cif-deposit CGI script.	1551738.cif