Information card for entry 2215887

Structure parameters

• Chemical name: (±)-3-[2-(Methylsulfanyl)ethyl]-1-phenyl-2,3-dihydro-1<i>H</i>- naphtho[1,2-<i>e</i>][1,3]oxazine
• Formula: C21 H21 N O S
• Calculated formula: C21 H21 N O S
• SMILES: S(CC[C@H]1Oc2c(c3c(cc2)cccc3)[C@@H](N1)c1ccccc1)C.S(CC[C@@H]1Oc2c(c3c(cc2)cccc3)[C@H](N1)c1ccccc1)C
• Title of publication: (±)-3-[2-(Methylsulfanyl)ethyl]-1-phenyl-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazine
• Authors of publication: Yin, Zhi-Gang; Qian, Heng-Yu; Chen, Yu-Zhen; Feng, Yu-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4469 - o4469
• a: 7.2753 ± 0.0007 Å
• b: 14.9201 ± 0.0013 Å
• c: 16.4212 ± 0.0015 Å
• α: 90°
• β: 98.375 ± 0.001°
• γ: 90°
• Cell volume: 1763.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes