Information card for entry 2234960

Structure parameters

• Common name: Quetiapine <i>N</i>-oxide‒fumaric acid (2/1)
• Chemical name: 2-{2-[4-(dibenzo[<i>b</i>,<i>f</i>][1,4]thiazepin-11-yl)piperazin-1-yl 1-oxide]ethoxy}ethanol‒fumaric acid (2/1)
• Formula: C46 H54 N6 O10 S2
• Calculated formula: C46 H54 N6 O10 S2
• SMILES: C1(=Nc2c(cccc2)Sc2c1cccc2)N1CCN(=O)(CC1)CCOCCO.OC(=O)/C=C/C(=O)O.C1(=Nc2c(cccc2)Sc2c1cccc2)N1CCN(=O)(CC1)CCOCCO
• Title of publication: Quetiapine <i>N</i>-oxide‒fumaric acid (2/1)
• Authors of publication: Shen, Jin; Qian, Jing-Jing; Wu, Su-Xiang; Gu, Jian-Ming; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1753 - o1754
• a: 13.1299 ± 0.0009 Å
• b: 12.5047 ± 0.0008 Å
• c: 13.995 ± 0.0009 Å
• α: 90°
• β: 101.59 ± 0.02°
• γ: 90°
• Cell volume: 2250.9 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.1167
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes