Information card for entry 7119928

Structure parameters

• Formula: C30 H28 Br N3 O4
• Calculated formula: C30 H28 Br N3 O4
• SMILES: Brc1c(C(=O)N[C@H](c2ccccc2)C)cccc1.O=C(N[C@@H](c1ccccc1)C)c1ccccc1N(=O)=O
• Title of publication: Mapping the structural boundaries of quasiracemate fractional crystallization using 2-substituted diarylamides.
• Authors of publication: Tinsley, Ian C.; Spaniol, Jacqueline M.; Wheeler, Kraig A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 4601 - 4604
• a: 8.2953 ± 0.0005 Å
• b: 9.5761 ± 0.0005 Å
• c: 17.2423 ± 0.0009 Å
• α: 90°
• β: 101.342 ± 0.003°
• γ: 90°
• Cell volume: 1342.92 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No