Information card for entry 1553158

Structure parameters

• Formula: C46 H42 N2 O
• Calculated formula: C46 H42 N2 O
• SMILES: C(N1[C@H]2[C@](C[C@H]1c1ccccc1)(c1ccccc1)[C@]1([C@@H](O2)N(Cc2ccccc2)[C@@H](C1)c1ccccc1)c1ccccc1)c1ccccc1.C(N1[C@@H]2[C@@](C[C@@H]1c1ccccc1)(c1ccccc1)[C@@]1([C@H](O2)N(Cc2ccccc2)[C@H](C1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: γ-Lactams and furan bispyrrolidines via iodine mediated cyclisation of homoallylamines
• Authors of publication: Hama Salih, Mariwan A.; Male, Louise; Spencer, Neil; Fossey, John S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1445
• a: 12.55604 ± 0.00014 Å
• b: 15.09459 ± 0.00013 Å
• c: 18.9643 ± 0.00017 Å
• α: 90°
• β: 105.866 ± 0.001°
• γ: 90°
• Cell volume: 3457.35 ± 0.06 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No