Crystallography Open Database

Information card for entry 4510366

Preview

Coordinates	4510366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Cl O3
Calculated formula	C8 H7 Cl O3
SMILES	c1(cc(ccc1)Cl)C(C(=O)O)O
Title of publication	The Same but Different: Isostructural Polymorphs and the Case of 3-Chloromandelic Acid
Authors of publication	Coles, Simon J.; Threlfall, Terence L.; Tizzard, Graham J.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1623
a	8.6101 ± 0.0005 Å
b	10.4552 ± 0.0007 Å
c	9.3914 ± 0.0007 Å
α	90°
β	93.69 ± 0.006°
γ	90°
Cell volume	843.66 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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