Information card for entry 2006627

Structure parameters

• Chemical name: (1α,2β,3α,6α,7β,8α,9β,13β)-9,13-dibromo-11-methyl-11-aza- 14,15-dioxa-11-pentacyclo [6.5.1.1^3,6^.0^2,7^.0^9,13^] pentadec-4-en-10,12-dione
• Formula: C13 H11 Br2 N O4
• Calculated formula: C13 H11 Br2 N O4
• SMILES: [C@H]12[C@H]3[C@@H]4C=C[C@H]([C@H]3[C@H]([C@@]3(Br)C(=O)N(C)C(=O)[C@@]13Br)O2)O4
• Title of publication: (1α,2β,3α,6α,7β,8α,9β,13β)-9,13-Dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.1^3,6^.0^2,7^.0^9,13^]pentadec-4-ene-10,12-dione
• Authors of publication: Warrener, Ronald N.; Maksimovic, L.; Kennard, Colin H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1501 - 1502
• a: 7.377 ± 0.001 Å
• b: 18.664 ± 0.003 Å
• c: 9.897 ± 0.002 Å
• α: 90°
• β: 95.314 ± 0.008°
• γ: 90°
• Cell volume: 1356.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.11
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No