Information card for entry 7127556

Structure parameters

• Formula: C36 H25 Br2 N3 O3 S
• Calculated formula: C36 H25 Br2 N3 O3 S
• SMILES: Brc1ccc(C(=O)/C=C2\SC3=N[C@@]4(C(=C3[C@](O)(c3ccc(Br)cc3)C2)C)C(=NN(C4=O)c2ccccc2)c2ccccc2)cc1
• Title of publication: Asymmetric sequential annulation/aldol process of 4-isothiocyanato pyrazolones and allenones: access to novel spiro[pyrrole-pyrazolones] and spiro[thiopyranopyrrole-pyrazolones].
• Authors of publication: Wang, Wenyao; Bao, Xiaoze; Wei, Shiqiang; Nawaz, Shah; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 363 - 366
• a: 12.5755 ± 0.0011 Å
• b: 10.6535 ± 0.0009 Å
• c: 13.6818 ± 0.0012 Å
• α: 90°
• β: 115.503 ± 0.002°
• γ: 90°
• Cell volume: 1654.4 ± 0.2 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No