Crystallography Open Database

Information card for entry 2204590

2204589 << 2204590 >> 2204591

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204590.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C15 H14 O3
Calculated formula	C15 H14 O3
SMILES	C(=O)(C(c1ccccc1)O)OCc1ccccc1
Title of publication	(<i>RS</i>)-Benzyl mandelate
Authors of publication	Mughal, Robila K.; Pritchard, Robin G.; Davey, Roger J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o1984 - o1986
a	8.0627 ± 0.0003 Å
b	5.6494 ± 0.0002 Å
c	26.7944 ± 0.0011 Å
α	90°
β	94.13 ± 0.001°
γ	90°
Cell volume	1217.3 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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