Information card for entry 7157888

Structure parameters

• Chemical name: c-18b
• Formula: C21 H27 N O5
• Calculated formula: C21 H27 N O5
• SMILES: O=C1N([C@@H]2[C@]([C@@H]1C(=O)OCC)(CC1(OCCO1)CC2)C)Cc1ccccc1.O=C1N([C@H]2[C@@]([C@H]1C(=O)OCC)(CC1(OCCO1)CC2)C)Cc1ccccc1
• Title of publication: Synthesis and reactivity of hydroindole enelactams leading to densely functionalized scaffolds.
• Authors of publication: Marquès, Clàudia; Diaba, Faïza; Roca, Jaume; Bonjoch, Josep
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2284 - 2301
• a: 9.6698 ± 0.0008 Å
• b: 13.6733 ± 0.0012 Å
• c: 15.2154 ± 0.0012 Å
• α: 107.614 ± 0.004°
• β: 91.299 ± 0.004°
• γ: 93.979 ± 0.004°
• Cell volume: 1910.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No