Information card for entry 7239098

Structure parameters

• Chemical name: (butyryloxy) methyl 2-methyl-4-(4-methylpiperazin-1-yl)-4H-benzo[b]thieno[2,3-e][1,4]diazepine-5-carboxylate
• Formula: C23 H28 N4 O4 S
• Calculated formula: C23 H28 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: 9.6417 ± 0.0006 Å
• b: 15.1369 ± 0.0011 Å
• c: 16.1772 ± 0.0011 Å
• α: 90°
• β: 97.283 ± 0.003°
• γ: 90°
• Cell volume: 2341.9 ± 0.3 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: 0.034
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No