Information card for entry 7055058

Structure parameters

• Formula: C30 H26 Br3 O5
• Calculated formula: C30 H26 Br3 O5
• SMILES: Brc1ccc2c(c1)[C@H]1[C@H](CO2)[C@@H](C(=O)OCC)[C@]2(c3cc(OC)c(OC)cc3CCN12)c1ccc(Br)cc1.Brc1ccc2c(c1)[C@@H]1[C@@H](CO2)[C@H](C(=O)OCC)[C@@]2(c3cc(OC)c(OC)cc3CCN12)c1ccc(Br)cc1
• Title of publication: Highly diastereoselective synthesis of polycyclic amines via redox neutral C‒H functionalization
• Authors of publication: Pavan Kumar, Chottanahalli S.; Harsha, Kachigere B.; Sandhya, Nagarakere C.; Ramesha, Ajjalli B.; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8397
• a: 9.9779 ± 0.0011 Å
• b: 11.5105 ± 0.0012 Å
• c: 13.4027 ± 0.0014 Å
• α: 91.472 ± 0.006°
• β: 107.929 ± 0.006°
• γ: 109.296 ± 0.006°
• Cell volume: 1368.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.3233
• Residual factor for significantly intense reflections: 0.2921
• Weighted residual factors for significantly intense reflections: 0.6761
• Weighted residual factors for all reflections included in the refinement: 0.7025
• Goodness-of-fit parameter for all reflections included in the refinement: 6.633
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No