Crystallography Open Database

Information card for entry 2209786

2209785 << 2209786 >> 2209787

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Structure parameters

Chemical name	2-Bromo-3,4,5-trimethoxybenzyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
Formula	C19 H18 Br2 O8
Calculated formula	C19 H18 Br2 O8
SMILES	Brc1c2OCOc2c(OC)cc1C(=O)OCc1c(Br)c(OC)c(OC)c(OC)c1
Title of publication	2-Bromo-3,4,5-trimethoxybenzyl 4-bromo-7-methoxy-1,3-benzodioxole-5-carboxylate
Authors of publication	Xian-Shu Fu; Yan Zhang; Jun-Wei Sun; Xiao-Xia Yu
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	8
Pages of publication	o3135 - o3136
a	7.9131 ± 0.0013 Å
b	9.5314 ± 0.0015 Å
c	13.949 ± 0.003 Å
α	77.692 ± 0.012°
β	79.132 ± 0.017°
γ	88.946 ± 0.018°
Cell volume	1009.2 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0537
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	0.925
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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