<i>N</i>-{(2<i>RS</i>)-2-Hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl}propanaminium chloride
Bambagiotti-Alberti, Massimo; Bruni, Bruno; Costantino, Ferdinando; Di Vaira, Massimo; Giannellini, Valerio; Acta Crystallographica Section E 62 (2006) o1694–o1695; doi:10.1107/S1600536806011408

data_2208963
_publ_section_title
;<i>N</i>-{(2<i>RS</i>)-2-Hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl}propanaminium
 chloride
;
_journal_coeditor_code           OB2009
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1694
_journal_page_last               o1695
_journal_paper_doi               10.1107/S1600536806011408
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H28 N O3 +, Cl -'
_chemical_formula_moiety         'C21 H28 N O3 +, Cl -'
_chemical_formula_sum            'C21 H28 Cl N O3'
_chemical_formula_weight         377.89
_chemical_name_common            'propafenone hydrochloride'
_chemical_name_systematic
;
N-{(2RS)-2-Hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl}propanaminium
chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7090(10)
_cell_length_b                   15.959(2)
_cell_length_c                   16.007(2)
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      36.4
_cell_measurement_theta_min      6.3
_cell_volume                     1969.2(4)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Oxford Diffraction Excalibur PX Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15256
_diffrn_reflns_theta_full        58.04
_diffrn_reflns_theta_max         58.04
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1528
_reflns_number_total             2676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2208963
_cod_database_fobs_code          2208963