(<i>Z</i>)-7-Chloro-3-[(3-chlorophenyl)methylidene]-4-<i>p</i>-tosyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine
Chaudhuri, Gopeswar; Helliwell, Madeleine; Kundu, Nitya G.; Acta Crystallographica Section C 57 (2001) 740–741; doi:10.1107/S0108270101004036

data_2012023
_publ_section_title
(<i>Z</i>)-7-Chloro-3-[(3-chlorophenyl)methylidene]-4-<i>p</i>-tosyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazine
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              740
_journal_page_last               741
_journal_paper_doi               10.1107/S0108270101004036
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C22 H17 Cl2 N O3 S'
_chemical_formula_sum            'C22 H17 Cl2 N O3 S'
_chemical_formula_weight         446.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.23(2)
_cell_angle_beta                 92.21(3)
_cell_angle_gamma                96.64(3)
_cell_formula_units_Z            2
_cell_length_a                   10.899(5)
_cell_length_b                   12.211(4)
_cell_length_c                   7.775(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      8.2
_cell_measurement_theta_min      6.8
_cell_volume                     1002.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0177
_diffrn_reflns_av_sigmaI/netI    .0437
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4862
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        .30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .453
_exptl_absorpt_correction_T_max  .846
_exptl_absorpt_correction_T_min  .800
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .37
_refine_diff_density_max         .330
_refine_diff_density_min         -.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          .0935
_refine_ls_R_factor_gt           .0491
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1178
_reflns_number_gt                3158
_reflns_number_total             4619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1131.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.3626P] 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^)+(0.0422P)^2^+0.3626P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1002.4(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               2012023