Information card for entry 2216723

Structure parameters

• Chemical name: 6-Bromo-2,4-bis(3-methoxyphenyl)-3,4-dihydro-2H-1,3-naphthoxazine
• Formula: C26 H22 Br N O3
• Calculated formula: C26 H22 Br N O3
• SMILES: c1c(Br)ccc2c3[C@H](c4cccc(OC)c4)N[C@@H](c4cc(OC)ccc4)Oc3ccc12.c1c(Br)ccc2c3[C@@H](c4cccc(OC)c4)N[C@H](c4cc(OC)ccc4)Oc3ccc12
• Title of publication: 6-Bromo-2,4-bis(3-methoxyphenyl)-3,4-dihydro-2<i>H</i>-1,3-naphthoxazine
• Authors of publication: Sarojini, B. K.; Narayana, B.; Mayekar, Anil N.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4739 - o4739
• a: 5.9753 ± 0.0004 Å
• b: 9.9177 ± 0.0007 Å
• c: 18.1925 ± 0.0013 Å
• α: 84.632 ± 0.006°
• β: 88.618 ± 0.006°
• γ: 81.088 ± 0.005°
• Cell volume: 1060.37 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes