Crystallography Open Database

Information card for entry 2206937

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Structure parameters

Chemical name	Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1- ylmethylcarbonyl]phenyl}-1H-pyrazole-3,4-dicarboxylate
Formula	C21 H19 N5 O9
Calculated formula	C21 H19 N5 O9
SMILES	n1(nc(c(c1)C(=O)OC)C(=O)OC)c1ccc(cc1)C(=O)Cn1nnc(c1C(=O)OC)C(=O)OC
Title of publication	Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1-ylmethylcarbonyl]phenyl}-1<i>H</i>-pyrazole-3,4-dicarboxylate
Authors of publication	Sundar, T. V.; Parthasarathi, V.; Michael Bolte; Hunnur, Raveendra K.; Bharati Badami
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3482 - o3484
a	12.0798 ± 0.0012 Å
b	8.55 ± 0.0006 Å
c	21.424 ± 0.002 Å
α	90°
β	90.07 ± 0.009°
γ	90°
Cell volume	2212.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.032
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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