Information card for entry 7121271

Structure parameters

• Formula: C23 H21 Br N2 O
• Calculated formula: C23 H21 Br N2 O
• SMILES: Brc1ccc(cc1)C1C[C@@H]2[C@@H](C=CC2=C(C)C)N(C(=O)c2ccccc2)N=1
• Title of publication: Catalytic asymmetric inverse electron demand Diels-Alder reaction of fulvenes with azoalkenes.
• Authors of publication: Wei, Liang; Zhu, Qiao; Song, Zhi-Min; Liu, Kang; Wang, Chun-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 2506 - 2509
• a: 5.955 ± 0.0014 Å
• b: 18.08 ± 0.004 Å
• c: 18.63 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0971
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No