Information card for entry 2243675

Structure parameters

• Chemical name: Di-<i>tert</i>-butyl 2,2'-[(ethylazanediyl)bis(methylene)]bis(1<i>H</i>-pyrrole-1-carboxylate)
• Formula: C22 H33 N3 O4
• Calculated formula: C22 H33 N3 O4
• SMILES: O=C(OC(C)(C)C)n1cccc1CN(Cc1n(ccc1)C(=O)OC(C)(C)C)CC
• Title of publication: Crystal structure and Hirshfeld analysis of di-<i>tert</i>-butyl 2,2'-[(ethylazanediyl)bis(methylene)]bis(1<i>H</i>-pyrrole-1-carboxylate)
• Authors of publication: Kvyatkovskaya, Elizaveta A.; Atioğlu, Zeliha; Akkurt, Mehmet; Epifanova, Polina P.; Valchuk, Karina S.; Khrustalev, Victor N.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1827 - 1831
• a: 9.6579 ± 0.0019 Å
• b: 11.798 ± 0.002 Å
• c: 12.216 ± 0.002 Å
• α: 100.95 ± 0.03°
• β: 109.41 ± 0.03°
• γ: 111.12 ± 0.03°
• Cell volume: 1146.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes