Information card for entry 1553159

Structure parameters

• Formula: C48 H46 N2 O3
• Calculated formula: C48 H46 N2 O3
• SMILES: C(c1ccc(cc1)OC)N1[C@H]2[C@](C[C@H]1c1ccccc1)(c1ccccc1)[C@]1([C@H](N(Cc3ccc(cc3)OC)[C@@H](C1)c1ccccc1)O2)c1ccccc1.C(c1ccc(cc1)OC)N1[C@@H]2[C@@](C[C@@H]1c1ccccc1)(c1ccccc1)[C@@]1([C@@H](N(Cc3ccc(cc3)OC)[C@H](C1)c1ccccc1)O2)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: 10.1705 ± 0.0003 Å
• b: 10.2903 ± 0.0003 Å
• c: 19.4528 ± 0.0005 Å
• α: 99.778 ± 0.002°
• β: 99.679 ± 0.002°
• γ: 106.888 ± 0.002°
• Cell volume: 1868.04 ± 0.1 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 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: 0.0942
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2303
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No