Methyl 4-(benzylamino)-6-methyl-2-oxo-3-cyclohexene-1-carboxylate, C~16~H~19~NO~3~
Kubicki, M.; Codding, P. W.; Acta Crystallographica Section C 49 (1993) 2045–2046; doi:10.1107/S0108270193006055

data_2001270
_publ_section_title
;
 Methyl 4-(benzylamino)-6-methyl-2-oxo-3-cyclohexene-1-carboxylate,
 C~16~H~19~NO~3~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2045
_journal_page_last               2046
_journal_paper_doi               10.1107/S0108270193006055
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H19 N O3'
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.32
_chemical_name_systematic
;
  methyl 4-(N-benzylamino)-6-methyl-2-oxo-3-cyclohexene-1-oate
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.017(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9562(4)
_cell_length_b                   7.1033(3)
_cell_length_c                   22.7440(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.55
_cell_measurement_theta_min      30.30
_cell_volume                     1446.94(11)
_computing_cell_refinement       CAD-4F
_computing_data_collection       CAD-4F
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4F diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3160
_diffrn_reflns_theta_max         74.87
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  2000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.701
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       Plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .207
_refine_diff_density_min         -.121
_refine_ls_extinction_coef       0.004000
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + ( 0.0474P)^2^ + 0.2196P] where P=(Fo^2^ + 2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1140
_refine_ls_wR_factor_obs         0.1115
_reflns_number_observed          2683
_reflns_number_total             2967
_reflns_observed_criterion       2\s(I)
_cod_data_source_file            cr1068.cif
_cod_data_source_block           e81
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^) + (
0.0474P)^2^ + 0.2196P] 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^) + ( 0.0474P)^2^ +
0.2196P] 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 2~1~/n'
_cod_database_code               2001270