Crystallography Open Database

Information card for entry 2211426

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Structure parameters

Chemical name	4-Bromo-2-formyl-6-methoxyphenyl 4-methylbenzenesulfonate
Formula	C15 H13 Br O5 S
Calculated formula	C15 H13 Br O5 S
SMILES	Brc1cc(OC)c(OS(=O)(=O)c2ccc(cc2)C)c(c1)C=O
Title of publication	4-Bromo-2-formyl-6-methoxyphenyl 4-methylbenzenesulfonate
Authors of publication	Zhao, Yan-Li; Zhang, Qiao-Zhen; Chen, Xin; Yu, Ming
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	12
Pages of publication	o5578 - o5579
a	7.752 ± 0.003 Å
b	9.025 ± 0.004 Å
c	11.638 ± 0.005 Å
α	71.559 ± 0.007°
β	87.746 ± 0.007°
γ	79.326 ± 0.007°
Cell volume	758.9 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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