Information card for entry 8101969

Structure parameters

• Chemical name: (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl[1',3']dioxolan-4'-yl)-4-methoxy- 6-phenyl-3,6-dihydro-2H-1,2-oxazine
• Formula: C23 H27 N O4
• Calculated formula: C23 H27 N O4
• SMILES: O1N(Cc2ccccc2)[C@@H](C(=C[C@H]1c1ccccc1)OC)[C@@H]1OC(OC1)(C)C
• Title of publication: Crystal structure of (3R,6S,4'S)-2-benzyl-3-(2',2'-dimethyl-[1',3'] dioxolan-4'-yl)-4-methoxy-6-phenyl-3,6-dihydro-2H-1,2-oxazine, C~23~H~27~NO~4~
• Authors of publication: Chowdhury, M. A.; Brüdgam, I.; Hartl, H.; Reißig, H.-U.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 213 - 214
• a: 10.053 ± 0.003 Å
• b: 9.859 ± 0.003 Å
• c: 10.202 ± 0.003 Å
• α: 90°
• β: 96.087 ± 0.006°
• γ: 90°
• Cell volume: 1005.4 ± 0.5 ų
• Cell temperature: 173 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: 0.0631
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No