Information card for entry 8101860

Structure parameters

• Chemical name: brevifolin carboxylic acid pyridine pentasolvate
• Formula: C38 H33 N5 O8
• Calculated formula: C38 H33 N5 O8
• SMILES: c1c(c(c(c2c3c(oc(=O)c12)C(=O)CC3C(=O)O)O)O)O.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Crystal structure of brevifolincarboxylic acid pyridine pentasolvate, C~13~H~8~O~8~ · 5C~5~H~5~N
• Authors of publication: Lin, H.-W.; Xu, W.-D.; Wang, Q.-H.; Qiu, F.; Chen, W.-S.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 557 - 559
• a: 11.127 ± 0.002 Å
• b: 12.31 ± 0.003 Å
• c: 14.266 ± 0.006 Å
• α: 80.58 ± 0.03°
• β: 69.8 ± 0.03°
• γ: 73.53 ± 0.02°
• Cell volume: 1753.9 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1757
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No