4,4-Dibenzyl-1,4-dihydroisoquinoline
Minter, D. E.; Hinkle, K. W.; Krawiec, M.; Watson, W. H.; Acta Crystallographica Section C 52 (1996) 1236–1238; doi:10.1107/S010827019501599X

data_2004837
_publ_contact_author
;
      Dr Mariusz Krawiec
      Department of Chemistry
      Texas Christian University
      Fort Worth
      TX 76129
      USA
;
_publ_section_title
;
 4,4-Dibenzyl-1,4-dihydroisoquinoline
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1236
_journal_page_last               1238
_journal_paper_doi               10.1107/S010827019501599X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         ' C23 H21 N'
_chemical_formula_sum            'C23 H21 N'
_chemical_formula_weight         311.43
_chemical_melting_point          .116E-114
_chemical_name_common            4,4-Dibenzyl-1,4-dihydroisoquinoline
_chemical_name_systematic
;
4,4-Dibenzyl-1,4-dihydroisoquinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 92.380(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.891(2)
_cell_length_b                   7.3102(11)
_cell_length_c                   16.1682(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      34.2
_cell_volume                     1758.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'TEXSAN: MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5575
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         79.30
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9268
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.26
_refine_ls_goodness_of_fit_obs   2.26
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(F^2^~obs~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.1022
_reflns_number_observed          3710
_reflns_number_total             3710
_reflns_observed_criterion       'I > 0\s(I)'
_cod_data_source_file            bk1166.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F^2^~obs~)' 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^(F^2^~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C23 H21 N'
_cod_database_code               2004837