Crystallography Open Database

Information card for entry 2203828

2203827 << 2203828 >> 2203829

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Coordinates	2203828.cif
Original IUCr paper	HTML

Structure parameters

Formula	C13 H18 O5
Calculated formula	C13 H18 O5
SMILES	c1(ccccc1)C(C(=O)O)CC(=O)O.OC(C)C
Title of publication	A 2-propanol solvate of (<i>RS</i>)-phenylsuccinic acid
Authors of publication	Andreas Fischer; Veronica M. Profir
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	6
Pages of publication	o979 - o981
a	26.46 ± 0.01 Å
b	5.467 ± 0.002 Å
c	21.477 ± 0.006 Å
α	90°
β	123.93 ± 0.03°
γ	90°
Cell volume	2577.8 ± 1.8 Å³
Cell temperature	150 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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