Information card for entry 7105333

Structure parameters

• Formula: C20 H23 F3 N2 O5
• Calculated formula: C20 H23 F3 N2 O5
• Title of publication: Spontaneous symmetry breaking during interrupted crystallization of an axially chiral amino acid derivative.
• Authors of publication: Sephton, Mark A; Emerson, Christopher R; Zakharov, Lev N; Blakemore, Paul R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 2094 - 2096
• a: 8.5061 ± 0.0006 Å
• b: 12.7978 ± 0.0009 Å
• c: 19.4743 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2120 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No