(<i>S</i>)-6-{[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2<i>H</i>-pyran-2-one
Yin, Zengsheng; Deng, Xiangjun; Yao, Rongxing; Li, Hongqi; Zhao, Pinqiao; Acta Crystallographica Section E 65 (2009) o1967–; doi:10.1107/S1600536809028256

data_2222694
_publ_section_title
(<i>S</i>)-6-{[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2<i>H</i>-pyran-2-one
_journal_coeditor_code           GK2220
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1967
_journal_paper_doi               10.1107/S1600536809028256
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H14 F2 O4'
_chemical_formula_moiety         'C11 H14 F2 O4'
_chemical_formula_sum            'C11 H14 F2 O4'
_chemical_formula_weight         248.22
_chemical_melting_point          351
_chemical_name_systematic
;
(<i>S</i>)-6-{[(<i>S</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-
difluoro-5,6-dihydro-2<i>H</i>-pyran-2-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8003(8)
_cell_length_b                   7.8135(11)
_cell_length_c                   25.977(4)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.72
_cell_volume                     1177.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1310
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.264
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.322
_refine_ls_extinction_coef       0.024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0757P)^2^+0.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                1261
_reflns_number_total             1455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2220.cif
_cod_data_source_block           I
_cod_database_code               2222694
_cod_database_fobs_code          2222694