Information card for entry 4032093

Structure parameters

• Formula: C48 H41 Br3 N10 O9
• Calculated formula: C48 H41 Br3 N10 O9
• SMILES: C1(=N\C(=O)c2ccc(cc2)Br)/N(C(=O)[C@]2([C@@H]([C@H]([C@H]([C@@H]2[C@H](COC(=O)c2ccc(cc2)Br)N=N#N)CN=N#N)CNC(=O)OCc2ccccc2)OC(=O)c2ccc(cc2)Br)N1)COCc1ccccc1
• Title of publication: Stereocontrolled Formation of a [4.4]Heterospiro Ring System with Unexpected Inversion of Configuration at the Spirocenter.
• Authors of publication: Ma, Zhiqiang; You, Lin; Chen, Chuo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 731 - 736
• a: 5.9753 ± 0.0016 Å
• b: 26.495 ± 0.008 Å
• c: 29.833 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4723 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No