Information card for entry 2206362

Structure parameters

• Common name: Olanzapinium nicotinate
• Chemical name: 1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4- yl)hexahydropyrazin-1-ium nicotinate
• Formula: C23 H25 N5 O2 S
• Calculated formula: C23 H25 N5 O2 S
• SMILES: s1c2Nc3c(N=C(N4CC[NH+](CC4)C)c2cc1C)cccc3.n1cccc(c1)C(=O)[O-]
• Title of publication: Olazipinium nicotinate
• Authors of publication: K. Ravikumar; G. Y. S. K. Swamy; B. Sridhar; S. Roopa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2720 - o2723
• a: 9.2565 ± 0.001 Å
• b: 11.2224 ± 0.0012 Å
• c: 12.0629 ± 0.0013 Å
• α: 63.164 ± 0.002°
• β: 87.485 ± 0.002°
• γ: 83.735 ± 0.002°
• Cell volume: 1111.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes