Information card for entry 7117284

Structure parameters

• Formula: C25 H21 Br N2 O2
• Calculated formula: C25 H21 Br N2 O2
• SMILES: Brc1ccc2c(c1)[C@H]1N(N(C(=O)[C@H]1Cc1ccccc1)C(=O)c1ccccc1)CC2
• Title of publication: N-Heterocyclic carbene-catalyzed [2+3] cyclocondensation of α-chloroaldehydes with azomethine imines
• Authors of publication: Gao, Zhong-Hua; Chen, Xiang-Yu; Cheng, Jin-Tang; Liao, Wei-Lin; Ye, Song
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 45
• Pages of publication: 9328 - 9331
• a: 10.912 ± 0.002 Å
• b: 8.3793 ± 0.0017 Å
• c: 11.228 ± 0.002 Å
• α: 90°
• β: 93.81 ± 0.03°
• γ: 90°
• Cell volume: 1024.4 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117209
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No