Crystal structure of 6-(4-fluorophenyl)-4-methoxy-2H-pyran-2-one, C12H9FO3
Obi, Grace; Zamisa, Sizwe J.; Heerden, Fanie R. van; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 445–446; doi:10.1515/ncrs-2019-0752

data_8105135
_publ_section_title
;
 Crystal structure of 6-(4-fluorophenyl)-4-methoxy-2H-pyran-2-one,
 C12H9FO3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               446
_journal_paper_doi               10.1515/ncrs-2019-0752
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C12 H9 F O3'
_chemical_formula_sum            'C12 H9 F O3'
_chemical_formula_weight         220.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                81.489(5)
_cell_angle_beta                 88.634(4)
_cell_angle_gamma                71.065(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1983(6)
_cell_length_b                   7.3732(6)
_cell_length_c                   9.6439(8)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.95
_cell_volume                     478.66(7)
_computing_cell_refinement       'APEX2, Ver. 2011.4-1 [1]'
_computing_data_collection       'APEX2, Ver. 2011.4-1 [1]'
_computing_data_reduction        'APEX2, Ver. 2011.4-1 [1]'
_computing_molecular_graphics    'ORTEP-3 [3]'
_computing_publication_material  'SHELXL-2014/7 [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8040
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2012'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       Rod
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.3142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1942
_reflns_number_total             2142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0752_suppl.cif
_cod_data_source_block           ZamXtal
_cod_database_code               8105135
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.981