2-Oxo-4-trifluoromethyl-2<i>H</i>-chromen-7-yl 2-bromo-2-methylpropanoate
Haridharan, N.; Ramkumar, V.; Dhamodharan, R.; Acta Crystallographica Section E 66 (2010) o1606–; doi:10.1107/S1600536810020234

data_2226459
_publ_section_title
;
 2-Oxo-4-trifluoromethyl-2<i>H</i>-chromen-7-yl
 2-bromo-2-methylpropanoate
;
_journal_coeditor_code           HB5450
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1606
_journal_paper_doi               10.1107/S1600536810020234
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H10 Br F3 O4'
_chemical_formula_moiety         'C14 H10 Br F3 O4'
_chemical_formula_sum            'C14 H10 Br F3 O4'
_chemical_formula_weight         379.13
_chemical_name_systematic
;
2-Oxo-4-trifluoromethyl-2<i>H</i>-chromen-7-yl 2-bromo-2-methylpropanoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.982(2)
_cell_angle_beta                 91.797(2)
_cell_angle_gamma                104.387(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1842(4)
_cell_length_b                   11.0297(6)
_cell_length_c                   11.0619(7)
_cell_measurement_reflns_used    3404
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.43
_cell_volume                     717.61(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.3887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.4480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1092
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5450.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2226459
_cod_database_fobs_code          2226459