Information card for entry 1572657

Structure parameters

• Common name: 3-[2'(2''-Methoxycarbonylethyl)-1',3',5',7'-tetramethyl-4',4'-difluoro-4'-bora-3a',4a'-diaza-s-indacen-6'-yl]propionic acid methyl ester
• Chemical name: Methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-<i>s</i>-indacen-6-yl}propionate
• Formula: C21 H27 B F2 N2 O4
• Calculated formula: C21 H27 B F2 N2 O4
• SMILES: c1(c(c(n2[B]([n]3c(c(c(c3=Cc12)C)CCC(=O)OC)C)(F)F)C)CCC(=O)OC)C
• Title of publication: Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate
• Authors of publication: Schollmeyer, Dieter; Jochen, Matthias; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 9
• Pages of publication: x240884
• a: 11.9299 ± 0.0008 Å
• b: 21.6278 ± 0.0017 Å
• c: 8.2665 ± 0.0006 Å
• α: 90°
• β: 108.251 ± 0.006°
• γ: 90°
• Cell volume: 2025.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No