Crystallography Open Database

Information card for entry 4020094

4020093 << 4020094 >> 4020095

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Coordinates	4020094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br O2
Calculated formula	C16 H17 Br O2
Authors of publication	Shengming Ma; Bin Wu; Xuefeng Jiang; Shimin Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	2568 - 2575
a	8.101 ± 0.006 Å
b	9.767 ± 0.007 Å
c	18.669 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1477.3 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0711
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	0.772
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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