Information card for entry 7205592

Structure parameters

• Chemical name: (R,R)-(-)-trans-2,3-bis(hydroxydiphenylmethyl)-1,4-dioxaspiro(4,5)decane NMA solvate
• Formula: C37 H41 N O5
• Calculated formula: C37 H41 N O5
• SMILES: N(C(=O)C)C.OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1
• Title of publication: Selectivity of amides by host‒guest inclusion
• Authors of publication: Báthori, Nikoletta B.; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3156
• a: 9.3986 ± 0.001 Å
• b: 33.587 ± 0.004 Å
• c: 10.0932 ± 0.001 Å
• α: 90°
• β: 94.981 ± 0.002°
• γ: 90°
• Cell volume: 3174.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No