<i>t</i>-3-Isopropyl-<i>r</i>-2,<i>c</i>-7-diphenylhexahydro-1,4-diazepin-5-one, C~20~H~24~N~2~O
Ravikumar, K.; Rajan, S.S.; Parthasarathi, V.; Thiruvalluvar, A.; Jeyaraman, R.; Senthilkumar, U.P.; Acta Crystallographica Section C 50 (1994) 827–829; doi:10.1107/S0108270193010856

data_2009671
_publ_section_title
;<i>t</i>-3-Isopropyl-<i>r</i>-2,<i>c</i>-7-diphenylhexahydro-1,4-diazepin-5-one,
 C~20~H~24~N~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1107/S0108270193010856
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H24 N2 O1'
_chemical_formula_sum            'C20 H24 N2 O'
_chemical_formula_weight         308.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                77.72(3)
_cell_angle_beta                 82.83(2)
_cell_angle_gamma                83.12(3)
_cell_formula_units_Z            2
_cell_length_a                   5.903(2)
_cell_length_b                   11.143(5)
_cell_length_c                   13.912(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    299
_cell_measurement_theta_max      55
_cell_measurement_theta_min      30
_cell_volume                     883.0(6)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4441
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_density_meas      1.17
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       '\c = 0.00637'
_refine_ls_extinction_method     'F* = F(1-0.0001\cF^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1941
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          1941
_reflns_number_total             2226
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            al1061.cif
_cod_data_source_block           al1061_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0010F^2^]'
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) +
0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H24 N2 O1'
_cod_database_code               2009671