Information card for entry 2201139

Structure parameters

• Chemical name: (1R,2R,5R,6S)-5,6-Bis(4-methoxybenzyloxymethyl)-2-(methylphenylamino)cyclohex- 3-enyl 4-bromobenzoate
• Formula: C38 H40 Br N O6
• Calculated formula: C38 H40 Br N O6
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@@H]([C@@H](C=C[C@H]2N(C)c2ccccc2)COCc2ccc(cc2)OC)COCc2ccc(cc2)OC)cc1
• Title of publication: (1<i>R</i>,2<i>R</i>,5<i>R</i>,6<i>S</i>)-5,6-Bis(4-methoxybenzyloxymethyl)-2-(methylphenylamino)cyclohex-3-enyl 4-bromobenzoate
• Authors of publication: Lautens, Mark; Lough, Alan J.; Fagnou, Keith
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o542 - o543
• a: 7.818 ± 0.0002 Å
• b: 11.285 ± 0.0003 Å
• c: 18.683 ± 0.0005 Å
• α: 90.906 ± 0.001°
• β: 91.966 ± 0.0011°
• γ: 90.094 ± 0.0014°
• Cell volume: 1647.15 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes