Information card for entry 7225031

Structure parameters

• Formula: C27 H21 N3 O2
• Calculated formula: C27 H21 N3 O2
• SMILES: O=C1C2(n3c4ccccc4nc3NC3=C2C(=O)CC(C3)(C)C)c2cccc3c2c1ccc3
• Title of publication: A catalyst-free, one-pot multicomponent synthesis of spiro-benzimidazoquinazolinones via a Knoevenagel‒Michael-imine pathway: a microwave assisted approach
• Authors of publication: Maloo, Preeti; Roy, Tapta Kanchan; Sawant, Devesh M.; Pardasani, Ram T.; Salunkhe, Manikrao M.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 48
• Pages of publication: 41897
• a: 9.0977 ± 0.0004 Å
• b: 11.2713 ± 0.0005 Å
• c: 11.4682 ± 0.0005 Å
• α: 118.856 ± 0.0011°
• β: 92.172 ± 0.0013°
• γ: 91.338 ± 0.0012°
• Cell volume: 1028.06 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0508
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No