3'-(2,6-Dichlorophenyl)bicyclo[2.2.1]heptane-2-spiro-5'(4'<i>H</i>)-isoxazole-3-one
Mackay, M. F.; Savage, G. P.; Simpson, G.W.; Acta Crystallographica Section C 50 (1994) 1772–1774; doi:10.1107/S0108270194004622

data_2010188
_publ_section_title
3'-(2,6-Dichlorophenyl)bicyclo[2.2.1]heptane-2-spiro-5'(4'<i>H</i>)-isoxazole-3-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1772
_journal_page_last               1774
_journal_paper_doi               10.1107/S0108270194004622
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H13 Cl2 N1 O2'
_chemical_formula_sum            'C15 H13 Cl2 N O2'
_chemical_formula_weight         310.2
_chemical_name_systematic
;
3'-(2,6-Dichlorophenyl)spiroo[bicyclo[2.2.1]heptane-2,5'(4'H)-isoxazole-
3-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'
_cell_angle_alpha                90.0
_cell_angle_beta                 94.850(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2610(10)
_cell_length_b                   16.913(2)
_cell_length_c                   11.5740(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      18
_cell_volume                     1416.3(3)
_computing_cell_refinement       'Rigaku AFC software (1974)'
_computing_data_collection       'Rigaku AFC software (1974)'
_computing_data_reduction        'Rigaku AFC software (1974)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       'Rigaku AFC diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2346
_diffrn_reflns_theta_max         65.0
_diffrn_reflns_theta_min         4.6
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.02
_exptl_absorpt_correction_T_max  .421
_exptl_absorpt_correction_T_min  .230
_exptl_absorpt_correction_type   'SHELX76 (Sheldrick, 1976), Gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      1.450(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         .24
_refine_diff_density_min         -.19
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00118F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .066
_reflns_number_observed          1734
_reflns_number_total             2218
_reflns_observed_criterion       F>4.0\sF
_cod_data_source_file            hr1029.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00118F^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) +
0.00118F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1416.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H13 Cl2 N1 O2'
_cod_database_code               2010188