Information card for entry 7132870

Structure parameters

• Formula: C19 H17 Cl N2 O4
• Calculated formula: C19 H17 Cl N2 O4
• SMILES: Clc1ccc(cc1)C1Nc2c(C(=C(C(=O)OC)C(=O)OC)N1)cccc2
• Title of publication: Synthesis of tetrahydroquinazolines from 2-aminobenzonitriles and alkylidene malonates <i>via</i> 1,4-conjugate addition and an unprecedented rearrangement reaction.
• Authors of publication: Porashar, Bikoshita; Behera, Bipin Kumar; Phukon, Hunmoina; Saikia, Anil K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 4358 - 4361
• a: 9.6699 ± 0.0015 Å
• b: 9.6753 ± 0.0015 Å
• c: 10.4512 ± 0.0016 Å
• α: 76.908 ± 0.004°
• β: 71.347 ± 0.004°
• γ: 71.318 ± 0.004°
• Cell volume: 869.2 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No