3-(2-Chloro-6-fluorophenyl)-1<i>H</i>-isochromen-1-one
Khalid, Muhammad; Qadeer, Ghulam; Khan, Gul Shahzada; Rama, Nasim Hasan; Wong, Wai-Yeung; Acta Crystallographica Section E 62 (2006) o5244–o5245; doi:10.1107/S1600536806043777

data_2211176
_publ_section_title
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 3-(2-Chloro-6-fluorophenyl)-1<i>H</i>-isochromen-1-one
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5244
_journal_page_last               o5245
_journal_paper_doi               10.1107/S1600536806043777
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H8 Cl F O2'
_chemical_formula_moiety         'C15 H8 Cl F O2'
_chemical_formula_sum            'C15 H8 Cl F O2'
_chemical_formula_weight         274.66
_chemical_melting_point          514(2)
_chemical_name_common            3-(2-Chloro-6-fluorophenyl)isocoumarin
_chemical_name_systematic        3-(2-Chloro-6-fluorophenyl)-1H-isochromen-1-one
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.608(13)
_cell_angle_beta                 83.984(12)
_cell_angle_gamma                79.531(12)
_cell_formula_units_Z            2
_cell_length_a                   7.228(5)
_cell_length_b                   7.467(5)
_cell_length_c                   11.707(8)
_cell_measurement_temperature    293(2)
_cell_volume                     607.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2887
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                1745
_reflns_number_total             2068
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2083.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '514(2) K' was changed to '514(2)' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '514(2) K' was changed to '514(2)' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211176
_cod_database_fobs_code          2211176