Cyclobenzaprinium chloride
Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Swamy, M. T.; Acta Crystallographica Section E 67 (2011) o1846–; doi:10.1107/S1600536811024676

data_2230759
_publ_section_title
;
 Cyclobenzaprinium chloride
;
_journal_coeditor_code           JH2300
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1846
_journal_paper_doi               10.1107/S1600536811024676
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H22 N +, Cl -'
_chemical_formula_moiety         'C20 H22 N +, Cl -'
_chemical_formula_sum            'C20 H22 Cl N'
_chemical_formula_weight         311.84
_chemical_name_systematic
;
3-(5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ylidene)-
<i>N</i>,<i>N</i>-dimethylpropanaminium chloride
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   32.0959(7)
_cell_length_b                   32.0959(7)
_cell_length_c                   13.7578(5)
_cell_measurement_reflns_used    11897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.36
_cell_measurement_theta_min      3.00
_cell_volume                     14172.6(7)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62421
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.9198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8426
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+20.4470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                6210
_reflns_number_total             8426
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2300.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2230759
_cod_database_fobs_code          2230759