Information card for entry 2017429

Structure parameters

• Chemical name: (2<i>S</i>)-2'-ethoxy-1,3,3-trimethyl-6'-(piperidin-1-yl)spiro[indoline- 2,3'-3'<i>H</i>-naphtho[2,1-<i>b</i>][1,4]oxazine]
• Formula: C29 H33 N3 O2
• Calculated formula: C29 H33 N3 O2
• SMILES: CCOC1=Nc2c(OC31N(C)c1c(C3(C)C)cccc1)cc(c1c2cccc1)N1CCCCC1
• Title of publication: An organic photochromic compound: (2<i>S</i>)-2'-ethoxy-1,3,3-trimethyl-6'-(piperidin-1-yl)spiro[indoline-2,3'-3'<i>H</i>-naphtho[2,1-<i>b</i>][1,4]oxazine]
• Authors of publication: Lin, Jian; Chai, Wenxiang; Song, Li; Qin, Laishun; Shu, Kangying
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o621 - o623
• a: 10.001 ± 0.002 Å
• b: 12.345 ± 0.003 Å
• c: 20.513 ± 0.004 Å
• α: 88.49 ± 0.03°
• β: 87.32 ± 0.03°
• γ: 83.62 ± 0.03°
• Cell volume: 2513.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1368
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes