5,6,8-Trichloro-4-phenyl-3,4-dihydroquinolin-2(1<i>H</i>)-one
Thirumurugan, R.; Shanmuga Sundara Raj, S.; Murugan, P.; Ramakrishnan, V. T.; Chacko, K. K.; Acta Crystallographica Section C 53 (1997) 1862–1864; doi:10.1107/S0108270197008810

data_2006840
_publ_section_title
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 5,6,8-Trichloro-4-phenyl-3,4-dihydroquinolin-2(1<i>H</i>)-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1862
_journal_page_last               1864
_journal_paper_doi               10.1107/S0108270197008810
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C15 H10 Cl3 N O'
_chemical_formula_weight         326.61
_chemical_name_systematic
;
4-phenyl-5,6,8-trichloro-3,4-dihydroquinoline-2(1H)one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.455(3)
_cell_length_b                   7.798(3)
_cell_length_c                   21.508(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1417.7(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1987)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius  CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2876
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        '< 1.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.5799
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.0645
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_obs          .0729
_refine_ls_shift/esd_max         -0.550
_refine_ls_shift/esd_mean        0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1583P)^2^+0.5506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2203
_refine_ls_wR_factor_obs         .1926
_reflns_number_observed          2456
_reflns_number_total             2681
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1227.cif
_cod_data_source_block           quinolone
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1583P)^2^+0.5506P] 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^)+(0.1583P)^2^+0.5506P] 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               2006840