(±)-6,7-Dihydro-1,6,11-trimethyl-5<i>H</i>-dibenz[<i>c</i>,<i>e</i>]azepine
Mrvoš-Sermek, Draginja; Lončar-Tomašković, Linda; Hergold-Brundić, Antonija; Mintas, Mladen; Nagl, Ante; Acta Crystallographica Section C 54 (1998) 877–879; doi:10.1107/S0108270198000936

data_2007379
_publ_section_title
;
 (+-)-6,7-Dihydro-1,6,11-trimethyl-5<i>H</i>-dibenz[<i>c</i>,<i>e</i>]azepine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              877
_journal_page_last               879
_journal_paper_doi               10.1107/S0108270198000936
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H19 N'
_chemical_formula_structural     'C17 H19 N'
_chemical_formula_sum            'C17 H19 N'
_chemical_formula_weight         237.33
_chemical_melting_point          366.5(5)
_chemical_name_common            dibenz[c,e]azepine
_chemical_name_systematic
;
+--6,7-Dihydro-1,6,11-trimethyl-5H-dibenz[c,e]azepine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 105.88(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1680(10)
_cell_length_b                   9.313(3)
_cell_length_c                   16.590(9)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      8.6
_cell_volume                     1362.4(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Philips PW1100 diffractometer updated by Stoe'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3952
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      1.150(3)
_exptl_crystal_density_method    'flotation in DMF/DMSO'
_exptl_crystal_description       Rhombohedral
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.137(8)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.146
_refine_ls_wR_factor_obs         .1232
_reflns_number_observed          2556
_reflns_number_total             3952
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1156.cif
_cod_data_source_block           azepine
_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:

'_chemical_melting_point' value '366-367' was changed to '366.5(5)' -
the average value was taken and precision was estimated.

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 '366-367' was changed to '366.5(5)' -
the average value was taken and precision was
estimated.

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.1470P] 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^)+(0.0716P)^2^+0.1470P] 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_H-M      'P 21/c'
_cod_database_code               2007379