Crystal structure of vilazodone hydrochloride methanol monosolvate
Hu, Xiu-Rong; Ye, Jia-Li; Gu, Jian-Ming; Acta Crystallographica Section E 72 (2016) 1783–1785; doi:10.1107/S2056989016017734

data_2241942
_publ_section_title
;
 Crystal structure of vilazodone hydrochloride methanol monosolvate
;
_journal_coeditor_code           XU5894
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1783
_journal_page_last               1785
_journal_paper_doi               10.1107/S2056989016017734
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C26 H28 N5 O2 +, Cl -, C H4 O'
_chemical_formula_moiety         'C26 H28 N5 O2 +, Cl -, C H4 O'
_chemical_formula_sum            'C27 H32 Cl N5 O3'
_chemical_formula_weight         510.03
_chemical_name_systematic
'4-(2-Carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1<i>H</i>-indol-3-yl)butyl]piperazin-1-ium chloride methanol monosolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.6220(10)
_cell_angle_beta                 97.327(2)
_cell_angle_gamma                90.6950(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5572(5)
_cell_length_b                   11.0764(4)
_cell_length_c                   11.4408(5)
_cell_measurement_reflns_used    9260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1282.57(10)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11090
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.425
_refine_ls_extinction_coef       0.096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.9975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                3865
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5894sup1.cif
_cod_data_source_block           I
_cod_database_code               2241942
_cod_database_fobs_code          2241942