Crystallography Open Database

Information card for entry 2012553

2012552 << 2012553 >> 2012554

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Coordinates	2012553.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	methyl-5-(S)-[2-(S)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]- 1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate
Formula	C19 H23 N3 O5
Calculated formula	C19 H23 N3 O5
SMILES	N1(N=C(C[C@H]1C(=O)N1CCC[C@H]1C(=O)OC)C(=O)OC)c1ccc(cc1)C
Title of publication	The diastereoisomers methyl 5-(<i>S</i>)-[2-(<i>R</i>)/(<i>S</i>)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]-1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate
Authors of publication	Pilati, Tullio; Casalone, Gianluigi
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	o178 - o180
a	6.9782 ± 0.0009 Å
b	17.56 ± 0.02 Å
c	7.7576 ± 0.001 Å
α	90°
β	103.884 ± 0.005°
γ	90°
Cell volume	922.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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