Information card for entry 2207935

Structure parameters

• Chemical name: 2,2-Bis(hydroxymethyl)propane-1,3-diyl bis(1H-pyrrole-2-carboxylate)
• Formula: C15 H18 N2 O6
• Calculated formula: C15 H18 N2 O6
• SMILES: O=C(OCC(CO)(CO)COC(=O)c1[nH]ccc1)c1[nH]ccc1
• Title of publication: 2,2-Bis(hydroxymethyl)propane-1,3-diyl bis(1<i>H</i>-pyrrole-2-carboxylate)
• Authors of publication: Wang, Jian-Ying; Yin, Zhen-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o230 - o232
• a: 6.434 ± 0.002 Å
• b: 9.212 ± 0.003 Å
• c: 13.715 ± 0.004 Å
• α: 73.202 ± 0.005°
• β: 85.533 ± 0.005°
• γ: 89.33 ± 0.005°
• Cell volume: 775.8 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No