Information card for entry 7239100

Structure parameters

• Chemical name: (palmitoyloxy) methyl 2-methyl-4-(4-methylpiperazin-1-yl)-4H-benzo[b]thieno[2,3-e][1,4]diazepine-5-carboxylate
• Formula: C25 H32 N4 O4 S
• Calculated formula: C25 H32 N4 O4 S
• Title of publication: Novel N-5-(acyloxyalkoxy)carbonyl prodrugs of olanzapine with physicochemical properties for extended-release
• Authors of publication: Blumberg, Laura C.; Zeidan, Tarek A.; Maddaford, Adrian; Warren, Nicole C.; Hutchison, Panee
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 37
• Pages of publication: 16270
• a: 10.5728 ± 0.0002 Å
• b: 14.8243 ± 0.0003 Å
• c: 16.8046 ± 0.0003 Å
• α: 90°
• β: 104.795 ± 0.001°
• γ: 90°
• Cell volume: 2546.53 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No