Information card for entry 4503831

Structure parameters

• Common name: I (disordered succinic acid and solvent)
• Chemical name: Iminodicarboxylic acid trans-4-aminocyclohexyl mutilin-14 ester (salt)
• Formula: C32 H50 N2 O10
• Calculated formula: C28 H44 N2 O6
• SMILES: [C@]123[C@H]([C@@H]([C@](C[C@H]([C@@]([C@@H]1C(=O)CC2)([C@@H](CC3)C)C)OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C
• Title of publication: Formation and Characterization of Crystals Containing a Pleuromutilin Derivative, Succinic Acid and Water
• Authors of publication: Clawson, Jacalyn S.; Vogt, Frederick G.; Brum, Jeffrey; Sisko, Joseph; Patience, Daniel B.; Dai, Wenning; Sharpe, Sonja; Jones, Alan D.; Pham, Tran N.; Johnson, Matthew N.; Copley, Royston C. P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 4120
• a: 9.5171 ± 0.0011 Å
• b: 16.7926 ± 0.0019 Å
• c: 24.166 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3862.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No