Novel N-5-(acyloxyalkoxy)carbonyl prodrugs of olanzapine with physicochemical properties for extended-release
Blumberg, Laura C.; Zeidan, Tarek A.; Maddaford, Adrian; Warren, Nicole C.; Hutchison, Panee; RSC Advances 3 (2013) 16270–; doi:10.1039/c3ra41967c

data_7239099
_publ_section_title
;
 Novel N-5-(acyloxyalkoxy)carbonyl prodrugs of olanzapine with
 physicochemical properties for extended-release
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              16270
_journal_paper_doi               10.1039/c3ra41967c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C35 H52 N4 O4 S'
_chemical_formula_sum            'C35 H52 N4 O4 S'
_chemical_formula_weight         624.87
_chemical_melting_point          406
_chemical_name_systematic
;
(hexanoyloxy) methyl
2-methyl-4-(4-methylpiperazin-1-yl)-5H-benzo[b]thieno[2,3-e][1,4]diazepine-5-\
carboxylate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.753(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4300(15)
_cell_length_b                   14.9488(15)
_cell_length_c                   16.2240(14)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.84
_cell_measurement_theta_min      3.07
_cell_volume                     3495.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20769
_diffrn_reflns_theta_full        69.56
_diffrn_reflns_theta_max         69.56
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4951
_reflns_number_total             6061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra41967c.txt
_cod_data_source_block           3bc(C6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7239099