Information card for entry 7153350

Structure parameters

• Common name: 1-Methyl-4,5-dihydro-6H-pyrrolo(1,2-a)(1,4)benzodiazepin-6-one
• Chemical name: 1-Methyl-4,5-dihydro-6H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C1NCc2n(c3c1cccc3)c(cc2)C
• Title of publication: Furan ring opening-pyrrole ring closure: a new synthetic route to aryl(heteroaryl)-annulated pyrrolo[1,2-a][1,4]diazepines.
• Authors of publication: Butin, Alexander V.; Nevolina, Tatyana A.; Shcherbinin, Vitaly A.; Trushkov, Igor V.; Cheshkov, Dmitry A.; Krapivin, Gennady D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3316 - 3327
• a: 6.286 ± 0.001 Å
• b: 8.661 ± 0.002 Å
• c: 19.599 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1067 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No