Information card for entry 2009390

Structure parameters

• Common name: APDA
• Chemical name: 8-(4-Acetylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane
• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: CC(=O)c1ccc(cc1)N1CCC2(CC1)OCCO2
• Title of publication: Structure of 8-(4-acetylphenyl)-1,4-dioxa-8-azaspiro[4,5]decane: a new potential nonlinear optical material
• Authors of publication: Ogawa, Keiichiro; Kaji, Makoto; Kagawa, Hiroyuki; Sagawa, Masakazu; Kakuta, Atsushi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 95 - 97
• a: 6.875 ± 0.001 Å
• b: 9.036 ± 0.001 Å
• c: 21.676 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for all reflections: 3.504
• Goodness-of-fit parameter for significantly intense reflections: 3.575
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: xray_tube
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No