Information card for entry 2012114

Structure parameters

• Chemical name: 8-bromo-5-(2'α-carboxymethyl-5'α-isopropyl-2'β-methyl)-3-imono- 7-methyl-2,3-dihydrobenzopyran-4-one
• Formula: C21 H28 Br N O4
• Calculated formula: C21 H28 Br N O4
• SMILES: Brc1c2O[C@H](NC(=O)c2c(cc1C)[C@H]1[C@H](CC[C@]1(CC(=O)O)C)C(C)C)C
• Title of publication: Hamigerin A and a hamigerin D decomposition product
• Authors of publication: Cambie, Richard C.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Wellington, Keri D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 958 - 960
• a: 10.0979 ± 0.0001 Å
• b: 20.5473 ± 0.0002 Å
• c: 10.7452 ± 0.0001 Å
• α: 90°
• β: 106.685 ± 0.001°
• γ: 90°
• Cell volume: 2135.6 ± 0.04 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes