1-Methyl-2-phenyldecahydroquinolin-4-one Oxime
Ganesh, V. K.; Velmurugan, D.; Thiruvalluvar, A.; Parthasarathi, V.; Ramasubbu, N.; Natarajan, D.; Acta Crystallographica Section C 52 (1996) 3177–3179; doi:10.1107/S0108270196009456

data_2005760
_publ_section_title
;
 1-Methyl-2-phenyldecahydroquinolin-4-one Oxime
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3177
_journal_page_last               3179
_journal_paper_doi               10.1107/S0108270196009456
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H22 N2 O'
_chemical_formula_weight         258.36
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6940(1)
_cell_length_b                   11.1350(1)
_cell_length_c                   17.6949(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      16
_cell_volume                     1484.90(6)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection
'Enraf--Nonius CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2859
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2007
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0078F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2007
_reflns_number_total             2431
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1035.cif
_cod_data_source_block           de1035a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0078F^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)+0.0078F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1484.90(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005760