Information card for entry 2218456

Structure parameters

• Chemical name: 2-Bromomethyl-<i>N</i>-isopropyl-7,8-dimethoxy-1,2-dihydro-1,3- oxazolo[3,2-<i>a</i>]quinoline-4-carboxamide
• Formula: C18 H21 Br N2 O5
• Calculated formula: C18 H21 Br N2 O5
• SMILES: BrCC1Cn2c(O1)c(C(=O)NC(C)C)c(=O)c1c2cc(OC)c(c1)OC
• Title of publication: 2-Bromomethyl-<i>N</i>-isopropyl-7,8-dimethoxy-1,2-dihydro-1,3-oxazolo[3,2-<i>a</i>]quinoline-4-carboxamide
• Authors of publication: Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Bereznyakova, Nataliya L.; Davidenko, Alexandra A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1031
• a: 8.736 ± 0.002 Å
• b: 9.968 ± 0.002 Å
• c: 10.588 ± 0.003 Å
• α: 86.9 ± 0.02°
• β: 80.9 ± 0.02°
• γ: 80.04 ± 0.02°
• Cell volume: 896.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes