Information card for entry 2005797

Structure parameters

• Formula: C19 H18 N2 O7
• Calculated formula: C19 H18 N2 O7
• SMILES: [C@@]12([C@H](C(=O)n3cccc13)[C@@H](C(=C1[C@H]2C=CN1)C(=O)OC)C(=O)OC)C(=O)OC.[C@]12([C@@H](C(=O)n3cccc13)[C@H](C(=C1[C@@H]2C=CN1)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: An Unusual 3<i>H</i>-Pyrrole at 150K
• Authors of publication: Despinoy, X. L. M.; McNab, H.; Parsons, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3064 - 3067
• a: 9.027 ± 0.005 Å
• b: 10.945 ± 0.005 Å
• c: 10.913 ± 0.005 Å
• α: 112.79 ± 0.005°
• β: 99.24 ± 0.005°
• γ: 109.72 ± 0.005°
• Cell volume: 881.5 ± 0.8 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 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: 0.1159
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.2021
• Weighted residual factors for significantly intense reflections: 0.1665
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No