Crystallography Open Database

Information card for entry 2219892

2219891 << 2219892 >> 2219893

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Structure parameters

Chemical name	2-[(4-Chlorobenzyl)carbonylmethyl]benzoic acid
Formula	C16 H13 Cl O3
Calculated formula	C16 H13 Cl O3
SMILES	Clc1ccc(CC(=O)Cc2c(C(=O)O)cccc2)cc1
Title of publication	2-[(4-Chlorobenzyl)carbonylmethyl]benzoic acid
Authors of publication	Abid, Obaid-ur-Rahman; Qadeer, Ghulam; Rama, Nasim Hasan; Ruzicka, Ales
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	11
Pages of publication	o2205
a	5.5 ± 0.0004 Å
b	13.272 ± 0.0006 Å
c	18.812 ± 0.0007 Å
α	90°
β	94.371 ± 0.004°
γ	90°
Cell volume	1369.21 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0743
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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