<i>N</i>-Methyl- and <i>N</i>-Ethylbenzhydrylamine Hydrochloride
Andres E. Goeta; Graciela Punte; Blas E. Rivero; Luis Bruno Blanch; Acta Crystallographica Section C 53 (1997) 1913–1916; doi:10.1107/S0108270197011359

data_2006766
_publ_section_title
;
 <i>N</i>-Methyl- and <i>N</i>-Ethylbenzhydrylamine Hydrochloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1913
_journal_page_last               1916
_journal_paper_doi               10.1107/S0108270197011359
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C15 H18 N1+ ,  Cl-'
_chemical_formula_moiety         '(C15 H18 N1 , H Cl)'
_chemical_formula_sum            'C15 H18 Cl N'
_chemical_formula_weight         247.75
_chemical_melting_point          519.65
_chemical_name_systematic
;
N-ethyl Benzhydrylamine Hydrochloride
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.615(2)
_cell_length_b                   9.102(2)
_cell_length_c                   15.933(3)
_cell_measurement_reflns_used    494[I>=4\s(I)]
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.45
_cell_volume                     1394.1(5)
_computing_cell_refinement       'SMART (Siemens, 1996a)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Siemens SMART-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10171
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   'multi-scans (SADABS; Sheldrick, 1996)'
_exptl_absorpt_process_details   '(Sheldrick, G., 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.01(6)'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0157(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    'see text below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.0613P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1163
_refine_ls_wR_factor_obs         .0913
_reflns_number_gt                3793
_reflns_number_total             6194
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            bm1158.cif
_cod_data_source_block           EBH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '246.5_C' was changed to '519.65' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '246.5_C' was changed to '519.65' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.0613P] where P=(Fo^2^+2Fc^2^)/3''
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.0613P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1  '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006766