Information card for entry 7159325

Structure parameters

• Formula: C24 H24 N2 O5
• Calculated formula: C24 H24 N2 O5
• SMILES: O1c2c(cccc2)c2n(c3c1cccc3)c(c(c2NC(C)(C)C)C(=O)OC)C(=O)OC
• Title of publication: The new synthesis of pyrrole-fused dibenzo[<i>b</i>,<i>f</i>][1,4]oxazepine/thiazepines by the pseudo-Joullié-Ugi reaction <i>via</i> an unexpected route with high chemoselectivity.
• Authors of publication: Nazeri, Mohammad Taghi; Ahmadi, Masoomeh; Ghasemi, Maryam; Shaabani, Ahmad; Notash, Behrouz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4095 - 4108
• a: 7.1923 ± 0.0014 Å
• b: 9.941 ± 0.002 Å
• c: 15.929 ± 0.003 Å
• α: 107.89 ± 0.03°
• β: 92.67 ± 0.03°
• γ: 90.21 ± 0.03°
• Cell volume: 1082.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0941
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No