Information card for entry 2226810

Structure parameters

• Chemical name: <i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate
• Formula: C25 H23 Br N2 O4
• Calculated formula: C25 H23 Br N2 O4
• SMILES: Brc1cc2C(c3nocc3COc2cc1)c1c(n(c2ccccc12)C(=O)OC(C)(C)C)C
• Title of publication: <i>tert</i>-Butyl 3-(8-bromo-4<i>H</i>,10<i>H</i>-1,2-oxazolo[4,3-<i>c</i>][1]benzoxepin-10-yl)-2-methyl-1<i>H</i>-indole-1-carboxylate
• Authors of publication: Trigunait, Ankur; Malathy, P.; Ramachandiran, K.; Perumal, P. T.; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2035
• a: 16.0494 ± 0.0006 Å
• b: 9.6497 ± 0.0004 Å
• c: 16.2202 ± 0.0007 Å
• α: 90°
• β: 116.267 ± 0.002°
• γ: 90°
• Cell volume: 2252.66 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1225
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes