Crystal structure of levomepromazine maleate
Gál, Gyula Tamás; May, Nóra Veronika; Bombicz, Petra; Acta Crystallographica Section E 72 (2016) 612–615; doi:10.1107/S2056989016004916

data_2241635
_publ_section_title
;
 Crystal structure of levomepromazine maleate
;
_journal_coeditor_code           GK2652
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              612
_journal_page_last               615
_journal_paper_doi               10.1107/S2056989016004916
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H25 N2 O S +, C4 H3 O4 -'
_chemical_formula_moiety         'C19 H25 N2 O S +, C4 H3 O4 -'
_chemical_formula_sum            'C23 H28 N2 O5 S'
_chemical_formula_weight         444.53
_chemical_melting_point_gt       457
_chemical_melting_point_lt       459
_chemical_name_common            Levomepromazine-maleate
_chemical_name_systematic
'(-)-(<i>S</i>)-3-(2-Methoxyphenothiazin-10-yl)-<i>N</i>,<i>N</i>,2-trimethylpropanaminium hydrogen maleate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6395(5)
_cell_length_b                   19.0487(6)
_cell_length_c                   20.4977(7)
_cell_measurement_reflns_used    74983
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.17
_cell_volume                     4544.7(3)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105320
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.167
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
NUMABS; Higashi, 2002
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.314
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 3169 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                8459
_reflns_number_total             10363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gk2652sup1.cif
_cod_data_source_block           I
_cod_database_code               2241635
_cod_database_fobs_code          2241635
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              92696
_shelx_res_checksum              78153