Crystallography Open Database

Information card for entry 2242186

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Structure parameters

Common name	Dibromo Methoxy Seselin (DBMS)
Chemical name	<i>rac</i>-(9<i>S</i>,10<i>R</i>)-3,9-Dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-<i>h</i>]chromen-2(8<i>H</i>)-one
Formula	C15 H14 Br2 O4
Calculated formula	C15 H14 Br2 O4
SMILES	Br[C@H]1C(Oc2c([C@@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C.Br[C@@H]1C(Oc2c([C@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C
Title of publication	Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically active pyranocoumarin
Authors of publication	Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	5
Pages of publication	774 - 776
a	7.119 ± 0.001 Å
b	8.519 ± 0.001 Å
c	13.366 ± 0.002 Å
α	105.34 ± 0.02°
β	90.45 ± 0.01°
γ	103.38 ± 0.02°
Cell volume	758.4 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199156 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242186 via cif-deposit CGI script.	2242186.cif 2242186.hkl