Crystal structure of a mixed solvated form of amoxapine acetate
Bhardwaj, Rajni M.; Raval, Vishal; Oswald, Iain D. H.; Florence, Alastair J.; Acta Crystallographica Section E 71 (2015) 139–141; doi:10.1107/S2056989014028096

data_2240365
_publ_section_title
;
 Crystal structure of a mixed solvated form of amoxapine acetate
;
_journal_coeditor_code           SU5039
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              139
_journal_page_last               141
_journal_paper_doi               10.1107/S2056989014028096
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'C17 H17 Cl N3 O +, C2 H3 O2 -, C2 H4 O2, 0.5C6 H12'
_chemical_formula_moiety
'C17 H17 Cl N3 O +, C2 H3 O2 -, C2 H4 O2, 0.5(C6 H12)'
_chemical_formula_sum            'C24 H30 Cl N3 O5'
_chemical_formula_weight         475.96
_chemical_name_common
'Amoxapine acetate acetic acid monosolvate cyclohexane hemisolvate'
_chemical_name_systematic
;
4-(2-Chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)piperazin-1-ium
acetate--acetic acid--cyclohexane (2/2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0726(12)
_cell_length_b                   6.0393(3)
_cell_length_c                   18.6087(10)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.87
_cell_volume                     2366.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008), ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
enCIFER (Allen <i>et al.</i>,  2004), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18828
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0383P)^2^+1.0890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                4177
_reflns_number_total             4860
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            su5039sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240365
_cod_database_fobs_code          2240365