Information card for entry 7127574

Structure parameters

• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• SMILES: OC1(C(=O)N(c2c1cccc2)Cc1ccccc1)c1c[nH]cc1
• Title of publication: Direct catalytic synthesis of β-(C3)-substituted pyrroles: a complementary addition to the Paal-Knorr reaction.
• Authors of publication: Pawar, Amol Prakash; Yadav, Jyothi; Mir, Nisar Ahmad; Iype, Eldhose; Rangan, Krishnan; Anthal, Sumati; Kant, Rajni; Kumar, Indresh
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 251 - 254
• a: 11.2879 ± 0.0002 Å
• b: 7.2732 ± 0.0001 Å
• c: 19.0032 ± 0.0003 Å
• α: 90°
• β: 103.46 ± 0.002°
• γ: 90°
• Cell volume: 1517.29 ± 0.04 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No