Information card for entry 2007219

Structure parameters

• Formula: C22 H24 N2 O
• Calculated formula: C22 H24 N2 O
• SMILES: O1[C@@]2(C=Nc3c1ccc1c3cccc1)N(C1C[C@H]3CC2C[C@@H](C1)C3)C.O1[C@]2(C=Nc3c1ccc1c3cccc1)N(C1C[C@@H]3CC2C[C@H](C1)C3)C
• Title of publication: 4-Methylspiro[4-azahomoadamantane-5,3'-[3'<i>H</i>]naphth[2,1-<i>b</i>][1,4]oxazine], a New Photochromic Spirooxazine
• Authors of publication: Chamontin, Karine; Lokshin, Vladimir; Guglielmetti, Robert; Samat, André; Pèpe, Gérard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 670 - 672
• a: 6.704 ± 0.001 Å
• b: 10.156 ± 0.002 Å
• c: 13.321 ± 0.002 Å
• α: 91.09 ± 0.02°
• β: 95.49 ± 0.02°
• γ: 108.24 ± 0.02°
• Cell volume: 856.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.0887
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No