Information card for entry 7154270

Structure parameters

• Formula: C28 H24 N2 O3
• Calculated formula: C28 H24 N2 O3
• SMILES: c12ccccc1[C@]1(C(=O)N2)[C@]2([C@H]([C@@H]3CCCN13)c1ccccc1)Cc1c(cccc1)OC2=O.c12ccccc1[C@@]1(C(=O)N2)[C@@]2([C@@H]([C@H]3CCCN13)c1ccccc1)Cc1c(cccc1)OC2=O
• Title of publication: Highly regio- and diastereo-selective synthesis of novel tri- and tetra-cyclic perhydroquinoline architectures via an intramolecular [3 + 2] cycloaddition reaction.
• Authors of publication: Bakthadoss, M.; Kannan, D.; Srinivasan, J.; Vinayagam, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2870 - 2874
• a: 11.0752 ± 0.0003 Å
• b: 10.8473 ± 0.0002 Å
• c: 18.1152 ± 0.0004 Å
• α: 90°
• β: 103.625 ± 0.002°
• γ: 90°
• Cell volume: 2115.04 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No