Information card for entry 4032743

Structure parameters

• Common name: 1571
• Formula: C29 H29 N O5
• Calculated formula: C29 H29 N O5
• SMILES: O(c1cc2n(c3c(c2cc1OC)C(=O)CCC3OCc1ccc(OC)cc1)Cc1ccccc1)C
• Title of publication: Development of a β-C-H Bromination Approach toward the Synthesis of Jerantinine E.
• Authors of publication: Huber, Tatjana; Preuhs, Teresa A.; Gerlinger, Christa K. G.; Magauer, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7410 - 7419
• a: 10.5106 ± 0.0002 Å
• b: 4.968 ± 0.0001 Å
• c: 44.4015 ± 0.0009 Å
• α: 90°
• β: 91.325 ± 0.001°
• γ: 90°
• Cell volume: 2317.88 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No