Information card for entry 1505808

Structure parameters

• Formula: C10 H10 Br N O2
• Calculated formula: C10 H10 Br N O2
• SMILES: Brc1cc2c(N(C(=O)OC)CC2)cc1
• Title of publication: Synthesis of bromoindole alkaloids from Laurencia brongniartii.
• Authors of publication: Suárez-Castillo, Oscar R; Beiza-Granados, Lidia; Meléndez-Rodríguez, Myriam; Alvarez-Hernández, Alejandro; Morales-Ríos, Martha S; Joseph-Nathan, Pedro
• Journal of publication: Journal of natural products
• Year of publication: 2006
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1596 - 1600
• a: 12.3702 ± 0.0012 Å
• b: 8.451 ± 0.0009 Å
• c: 19.563 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2045.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No