Information card for entry 7158314

Structure parameters

• Formula: C43 H34 N4 O
• Calculated formula: C43 H32 N4 O
• SMILES: O=C1N(N=C([C@@]21N[C@@H](c1ccccc1)C(c1[nH]c3c(c21)cccc3)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1N(N=C([C@]21N[C@H](c1ccccc1)C(c1[nH]c3c(c21)cccc3)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Construction of a spiro[pyrazolone-4,2'-pyridoindole] scaffold <i>via</i> a [3 + 3] cycloaddition of 2-indolylmethanol with a 4-aminopyrazolone-derived azomethine ylide.
• Authors of publication: Nawaz, Shah; Huang, Yue; Bao, Xiaoze; Wei, Shiqiang; Wei, Xingfu; Qu, Jingping; Wang, Baomin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8530 - 8538
• a: 18.8089 ± 0.0013 Å
• b: 17.8043 ± 0.0012 Å
• c: 21.9597 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7353.8 ± 0.9 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No