2-(Cyclohexa-1,4-dienyl)-2-(4-methoxyphenyl)-<i>N</i>,<i>N</i>-dimethylethanaminium chloride
Lou, Wei-Jian; Hu, Xiu-Rong; Acta Crystallographica Section E 65 (2009) o1916–; doi:10.1107/S1600536809027627

data_2222762
_publ_section_title
;2-(Cyclohexa-1,4-dienyl)-2-(4-methoxyphenyl)-<i>N</i>,<i>N</i>-dimethylethanaminium
 chloride
;
_journal_coeditor_code           IS2435
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1916
_journal_paper_doi               10.1107/S1600536809027627
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H24 N O +, Cl -'
_chemical_formula_moiety         'C17 H24 N O +, Cl -'
_chemical_formula_sum            'C17 H24 Cl N O'
_chemical_formula_weight         293.84
_chemical_name_systematic
;
2-(Cyclohexa-1,4-dienyl)-2-(4-methoxyphenyl)-<i>N</i>,<i>N</i>-\
dimethylethanaminium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.1245(7)
_cell_length_b                   10.9248(6)
_cell_length_c                   28.9651(16)
_cell_measurement_reflns_used    14141
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.4
_cell_volume                     3520.2(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2004) and Larson (1970)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32170
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       41(8)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4010
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1.2\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                2102
_reflns_number_total             4010
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2435.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H24 Cl N O '
_cod_database_code               2222762
_cod_database_fobs_code          2222762