5-(4-Fluorophenyl)-2,2,6-trimethyl-4<i>H</i>-1,3-dioxin-4-one
Zukerman-Schpector, Julio; Vieira, Adriano S.; Stefani, Hélio A.; Tiekink, Edward R. T.; Acta Crystallographica Section E 65 (2009) o1694–; doi:10.1107/S1600536809023666

data_2222416
_publ_section_title
;
 5-(4-Fluorophenyl)-2,2,6-trimethyl-4<i>H</i>-1,3-dioxin-4-one
;
_journal_coeditor_code           NG2601
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1694
_journal_paper_doi               10.1107/S1600536809023666
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H13 F O3'
_chemical_formula_moiety         'C13 H13 F O3'
_chemical_formula_sum            'C13 H13 F O3'
_chemical_formula_weight         236.23
_chemical_name_systematic
;
5-(4-Fluorophenyl)-2,2,6-trimethyl-4<i>H</i>-1,3-dioxin-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 107.369(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.865(3)
_cell_length_b                   7.781(2)
_cell_length_c                   12.780(4)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.8
_cell_volume                     1126.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku AFC12/SATURN724'
_diffrn_measurement_method       \w
_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  0.058
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4071
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max_lt       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^)+(0.0872P)^2^+0.1727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.150
_reflns_number_gt                1895
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2601.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222416
_cod_database_fobs_code          2222416