Information card for entry 4035240

Structure parameters

• Chemical name: 7-methyl-2,3-dihydro-1H-pyrrolo[1,2-d][1,4]diazepin-4(5H)-one
• Formula: C9 H12 N2 O
• Calculated formula: C9 H12 N2 O
• SMILES: n12c(ccc1CCNC(=O)C2)C
• Title of publication: A General Synthetic Route to Isomeric Pyrrolo[1,2- x][1,4]diazepinones.
• Authors of publication: Zelina, Elena Y.; Nevolina, Tatyana A.; Sorotskaja, Ludmila N.; Skvortsov, Dmitry A.; Trushkov, Igor V.; Uchuskin, Maxim G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11747 - 11757
• a: 6.958 ± 0.002 Å
• b: 14.801 ± 0.005 Å
• c: 8.546 ± 0.002 Å
• α: 90°
• β: 103.69 ± 0.03°
• γ: 90°
• Cell volume: 855.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No