Crystallography Open Database

Information card for entry 2012552

2012551 << 2012552 >> 2012553

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Coordinates	2012552.cif
Structure factors	2012552.hkl
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. methyl-5-(S)-[2-(R)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]- 1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate co-crystal (1/1)
Formula	C38 H46 N6 O10
Calculated formula	C38 H46 N6 O10
SMILES	N1(N=C(C[C@H]1C(=O)N1CCC[C@H]1C(=O)OC)C(=O)OC)c1ccc(cc1)C.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	12.5056 ± 0.0014 Å
b	13.3082 ± 0.0016 Å
c	12.9491 ± 0.0014 Å
α	90°
β	117.695 ± 0.002°
γ	90°
Cell volume	1908.2 ± 0.4 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	0.05
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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