2,2,2-Trifluoro-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)acetamide
Li, Hong-Da; Yin, Bing-Zhu; Acta Crystallographica Section E 68 (2012) o1003–; doi:10.1107/S1600536812009634

data_2234148
_publ_section_title
;
 2,2,2-Trifluoro-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)acetamide
;
_journal_coeditor_code           CV5256
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_paper_doi               10.1107/S1600536812009634
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H8 F3 N O3'
_chemical_formula_moiety         'C12 H8 F3 N O3'
_chemical_formula_sum            'C12 H8 F3 N O3'
_chemical_formula_weight         271.19
_chemical_name_systematic
;
2,2,2-Trifluoro-<i>N</i>-(4-methyl-2-oxo-2<i>H</i>-chromen-7-yl)acetamide
;
_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                89.36(3)
_cell_angle_beta                 68.27(3)
_cell_angle_gamma                65.12(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4897(17)
_cell_length_b                   8.5777(17)
_cell_length_c                   9.3677(19)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      3.25
_cell_volume                     566.4(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5577
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                1660
_reflns_number_total             2558
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5256.cif
_cod_data_source_block           I
_cod_original_cell_volume        566.3(2)
_cod_database_code               2234148
_cod_database_fobs_code          2234148