Information card for entry 4024964

Structure parameters

• Formula: C19 H14 N2 O
• Calculated formula: C19 H14 N2 O
• SMILES: N1=C(C[C@H]([C@@H]1C#N)c1ccccc1)c1oc2ccccc2c1.N1=C(C[C@@H]([C@H]1C#N)c1ccccc1)c1oc2ccccc2c1
• Title of publication: Cyclocondensation of α-Aminonitriles and Enones: A Short Access to 3,4-Dihydro-2H-pyrrole 2-carbonitriles and 2,3,5-Trisubstituted Pyrroles
• Authors of publication: Ines Bergner; Christine Wiebe; Nino Meyer; Till Opatz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8243 - 8253
• a: 19.205 ± 0.015 Å
• b: 5.6691 ± 0.0007 Å
• c: 14.706 ± 0.01 Å
• α: 90°
• β: 109.68 ± 0.03°
• γ: 90°
• Cell volume: 1507.6 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1392
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No