(<i>S</i>,<i>E</i>)-<i>N</i>-Methyl-4-[(<i>S</i>)2,6,6-trimethyl-4-oxocyclohex-2-enyl]but-3-en-2-aminium chloride
Chang, Liu-Shuan; Duan, Hong-Quan; Acta Crystallographica Section E 67 (2011) o1289–; doi:10.1107/S1600536811015297

data_2230222
_publ_section_title
;
 (<i>S</i>,<i>E</i>)-<i>N</i>-Methyl-4-[(<i>S</i>)2,6,6-trimethyl-4-oxocyclohex-2-enyl]but-3-en-2-aminium
 chloride
;
_journal_coeditor_code           BH2347
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1289
_journal_paper_doi               10.1107/S1600536811015297
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H24 N O +, Cl -'
_chemical_formula_moiety         'C14 H24 N O +, Cl -'
_chemical_formula_sum            'C14 H24 Cl N O'
_chemical_formula_weight         257.79
_chemical_name_systematic
;
(<i>S</i>,<i>E</i>)-<i>N</i>-Methyl-4-[(<i>S</i>)2,6,6-trimethyl-
4-oxocyclohex-2-enyl]but-3-en-2-aminium chloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.547(3)
_cell_length_b                   12.247(2)
_cell_length_c                   19.035(4)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      2.926
_cell_volume                     3134.0(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2005) and SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30954
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.345
_refine_ls_abs_structure_details 'Flack (1983), 4816 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                10363
_reflns_number_total             12371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2347.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230222
_cod_database_fobs_code          2230222