Information card for entry 7127573

Structure parameters

• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: OC1(c2c(NC1=O)cccc2)c1ccn(c1)C(C)(C)C
• 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: 10.8918 ± 0.0002 Å
• b: 10.9673 ± 0.0002 Å
• c: 11.9061 ± 0.0003 Å
• α: 90°
• β: 102.324 ± 0.002°
• γ: 90°
• Cell volume: 1389.45 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No