Information card for entry 1555495

Structure parameters

• Formula: C24 H22 Br N3 O5.5
• Calculated formula: C24 H22 Br N3 O5.5
• SMILES: c1(ccc2c(c1)[C@]1(C(=O)N2C)c2c(n(nc2C)c2ccccc2)O[C@](O)(C1)C(=O)OCC)Br.O
• Title of publication: Enantioselective Synthesis of Dihydrospiro[indoline-3,4'-pyrano[2,3-c]pyrazole] Derivatives via Michael/Hemiketalization Reaction.
• Authors of publication: Kumarswamyreddy, Nandarapu; Kesavan, Venkitasamy
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1354 - 1357
• a: 12.8376 ± 0.0005 Å
• b: 12.9227 ± 0.0006 Å
• c: 14.0967 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2338.59 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No