Information card for entry 4511600

Structure parameters

• Formula: C26 H40 N2 O5
• Calculated formula: C26 H40 N2 O5
• SMILES: c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2n[nH]1)(C)O)C)C.C(=O)(C[C@@H](C(=O)O)C)O
• Title of publication: Cocrystal Formation between Chiral Compounds: How Cocrystals Differ from Salts
• Authors of publication: Springuel, Géraldine; Robeyns, Koen; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3996
• a: 6.8807 ± 0.0001 Å
• b: 11.0656 ± 0.0002 Å
• c: 16.4085 ± 0.0003 Å
• α: 90°
• β: 96.713 ± 0.002°
• γ: 90°
• Cell volume: 1240.76 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No