Crystallography Open Database

Information card for entry 2004499

2004498 << 2004499 >> 2004500

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Structure parameters

Common name	iodoindomethacin
Chemical name	1-(4-iodobenzoyl)-5-methoxy-2-methylindole-3-acetic acid
Formula	C19 H16 I N O4
Calculated formula	C19 H16 I N O4
SMILES	Ic1ccc(C(=O)n2c(c(c3cc(ccc23)OC)CC(=O)O)C)cc1
Title of publication	1-(4-Iodobenzoyl)-5-methoxy-2-methyl-3-indoleacetic Acid, an Iodinated Indomethacin Analog
Authors of publication	Loll, P. J.; Garavito, R. M.; Carrell, C. J.; Carrell, H. L.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	2
Pages of publication	455 - 457
a	9.506 ± 0.001 Å
b	4.725 ± 0.001 Å
c	19.166 ± 0.008 Å
α	90°
β	91.79 ± 0.01°
γ	90°
Cell volume	860.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections	0.0813
Weighted residual factors for significantly intense reflections	0.0786
Goodness-of-fit parameter for all reflections	1.003
Goodness-of-fit parameter for significantly intense reflections	1.11
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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