Information card for entry 7156809

Structure parameters

• Formula: C30 H28 N2 O2
• Calculated formula: C30 H28 N2 O2
• Title of publication: One-pot tandem cyclisation to pyrrolo[1,2-a][1,4]benzodiazepines: a modified approach to the Pictet-Spengler reaction.
• Authors of publication: Ali, Sk Asraf; Mondal, Suresh Kumar; Das, Tapas; Manna, Susanta Kumar; Bera, Anirban; Dafadar, Debabrata; Naskar, Sourenjit; Molla, Mijanur Rahaman; Samanta, Shubhankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4652 - 4662
• a: 12.47 ± 0.003 Å
• b: 11.66 ± 0.002 Å
• c: 16.913 ± 0.004 Å
• α: 90°
• β: 106.043 ± 0.008°
• γ: 90°
• Cell volume: 2363.4 ± 0.9 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 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: 0.0751
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No