Crystallography Open Database

Information card for entry 2013081

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Structure parameters

Chemical name	Ethyl 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylate
Formula	C15 H17 N O2
Calculated formula	C15 H17 N O2
SMILES	O=C(OCC)c1[nH]c(c(c1C)c1ccccc1)C
Title of publication	Ethyl 3,5-dimethyl-4-phenyl-1<i>H</i>-pyrrole-2-carboxylate
Authors of publication	Paixão, José António; Ramos Silva, Manuela; Matos Beja, Ana; Sobral, Abílio J. F. N.; Lopes, Susana H.; Rocha Gonsalves, A. M. d'A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	12
Pages of publication	o721 - o723
a	11.316 ± 0.0013 Å
b	6.744 ± 0.002 Å
c	18.4091 ± 0.0015 Å
α	90°
β	102.887 ± 0.008°
γ	90°
Cell volume	1369.5 ± 0.5 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	0.062
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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