Information card for entry 4503830

Structure parameters

• Common name: 0.5:1:6 succinic acid:I:methanol
• Chemical name: Iminodicarboxylic acid trans-4-aminocyclohexyl mutilin-14 ester, succinic acid salt, methanol solvate (2:1:6)
• Formula: C66 H118 N4 O22
• Calculated formula: C66 H118 N4 O22
• SMILES: C1CC(=O)[C@H]2[C@]3([C@@H](CC[C@@]12[C@H]([C@@H]([C@](C[C@H]3OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C)C)C.C1CC(=O)[C@H]2[C@]3([C@@H](CC[C@@]12[C@H]([C@@H]([C@](C[C@H]3OC(=O)NC(=O)OC1CCC(CC1)[NH3+])(C)C=C)O)C)C)C.C(=O)(CCC(=O)[O-])[O-].CO.CO.CO.CO.CO.CO
• 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: 9.392 ± 0.0006 Å
• b: 16.8501 ± 0.0011 Å
• c: 23.7478 ± 0.0016 Å
• α: 90°
• β: 90.237 ± 0.004°
• γ: 90°
• Cell volume: 3758.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No