Information card for entry 7153351

Structure parameters

• Common name: 1-tert-Butyl-4,5-dihydro-6H-pyrrolo(1,2-a)(1,4)benzodiazepin- 6-one
• Chemical name: 1-tert-Butyl-4,5-dihydro-6H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
• Formula: C16 H18 N2 O
• Calculated formula: C16 H18 N2 O
• SMILES: O=C1NCc2n(c3c1cccc3)c(cc2)C(C)(C)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: 7.016 ± 0.001 Å
• b: 8.846 ± 0.002 Å
• c: 12.3 ± 0.003 Å
• α: 72.26 ± 0.03°
• β: 81.27 ± 0.03°
• γ: 79.73 ± 0.03°
• Cell volume: 711.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No