Information card for entry 2202584

Structure parameters

• Chemical name: 4,11-Bis(4-methoxyphenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9- diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one‒chloroform‒water (2/2/1)
• Formula: C37.5 H31 Cl7 N2 O5.5
• Calculated formula: C37.5 H31 Cl7 N2 O5.5
• SMILES: ClC(Cl)Cl.COc1ccc(cc1)[C@H]1C(=NO[C@]21CCC[C@]1(C2=O)ON=C([C@@H]1c1ccc(cc1)OC)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.OC.ClC(Cl)Cl.COc1ccc(cc1)[C@@H]1C(=NO[C@@]21CCC[C@@]1(C2=O)ON=C([C@H]1c1ccc(cc1)OC)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.OC
• Title of publication: 4,11-Bis(4-methoxyphenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one‒chloroform‒methanol (2/2/1)
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Gao, Bo; Li, Nan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1626 - o1627
• a: 11.293 ± 0.003 Å
• b: 12.955 ± 0.004 Å
• c: 15.027 ± 0.004 Å
• α: 114.946 ± 0.004°
• β: 96.953 ± 0.005°
• γ: 96.393 ± 0.005°
• Cell volume: 1946.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes