Information card for entry 7122019

Structure parameters

• Chemical name: (1S,7aS)-1-(4-bromobenzoyl)-7a-phenyl-1H-azirino[1,2-a]indol-7(7aH)-one
• Formula: C23 H15 Br Cl3 N O2
• Calculated formula: C23 H15 Br Cl3 N O2
• Title of publication: Chiral phosphoric acid-catalyzed direct asymmetric mannich reaction of cyclic C-acylimines with simple ketones: facile access to C2-quaternary indolin-3-ones.
• Authors of publication: Li, Jin-Shan; Liu, Yong-Jie; Li, Shen; Ma, Jun-An
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 66
• Pages of publication: 9151 - 9154
• a: 9.9551 ± 0.0009 Å
• b: 10.2283 ± 0.0009 Å
• c: 11.7216 ± 0.0009 Å
• α: 102.79 ± 0.002°
• β: 98.7 ± 0.002°
• γ: 103.152 ± 0.002°
• Cell volume: 1107.55 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No