A spiro-indole derivative, C~16~H~10~ClFN~2~O~2~S
Sehgal, V.; Singh, P.; Dandia, A.; Bohra, R.; Acta Crystallographica Section C 50 (1994) 1156–1159; doi:10.1107/S0108270193012697

data_2009820
_publ_section_title
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 A spiro-indole derivative, C~16~H~10~ClFN~2~O~2~S
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1159
_journal_paper_doi               10.1107/S0108270193012697
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H10 Cl F N2 O2 S'
_chemical_formula_weight         348.79
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'Frenz (1985)'
_cell_angle_alpha                90
_cell_angle_beta                 95.79(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2520(10)
_cell_length_b                   8.158(3)
_cell_length_c                   15.388(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     1530.2(6)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3100
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       Plates
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.213
_refine_diff_density_min         0.151
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1627
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1627
_reflns_number_total             2913
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1096.cif
_cod_data_source_block           ab1096_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s(F^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(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1530.2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H10 Cl1 F1 N2 O2 S1'
_cod_database_code               2009820