Three new olanzapine structures: the acetic acid monosolvate, and the propan-2-ol and propan-2-one hemisolvate monohydrates
Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław; Acta Crystallographica Section C 69 (2013) 781–786; doi:10.1107/S010827011301411X

data_2019049
_publ_section_title
;
 Three new olanzapine structures: the acetic acid monosolvate, and the
 propan-2-ol and propan-2-one hemisolvate monohydrates
;
_journal_coeditor_code           OV3029
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              781
_journal_page_last               786
_journal_paper_doi               10.1107/S010827011301411X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H20 N4 S , 0.5C3 H6 O , H2 O'
_chemical_formula_moiety         'C17 H20 N4 S, 0.5(C3 H6 O), H2 O'
_chemical_formula_sum            'C18.5 H25 N4 O1.5 S'
_chemical_formula_weight         359.50
_chemical_name_common
;
Olanzapine propan-2-one hemisolvate monohydrate
;
_chemical_name_systematic
'2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-2-one hemisolvate monohydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 125.790(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5759(14)
_cell_length_b                   12.5608(5)
_cell_length_c                   15.1607(9)
_cell_measurement_reflns_used    928
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      3.4
_cell_volume                     3796.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21646
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1727
_reflns_number_total             3339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3029.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18.5 H25 N4 O1.5 S1'
_cod_database_code               2019049
_cod_database_fobs_code          2019049