2-Methyl-4,4-dioxo-<i>N</i>-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide (Oxycarboxin)
Brown, J. Emery; Baughman, Russell G.; Acta Crystallographica Section E 66 (2010) o2654–; doi:10.1107/S1600536810037669

data_2227408
_publ_section_title
;
 2-Methyl-4,4-dioxo-<i>N</i>-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
 (Oxycarboxin)
;
_journal_coeditor_code           FB2200
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2654
_journal_paper_doi               10.1107/S1600536810037669
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H13 N O4 S'
_chemical_formula_moiety         'C12 H13 N O4 S'
_chemical_formula_sum            'C12 H13 N O4 S'
_chemical_formula_weight         267.29
_chemical_name_common            Oxycarboxin
_chemical_name_systematic
;
2-methyl-4,4-dioxo-<i>N</i>-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.702(4)
_cell_angle_beta                 93.180(5)
_cell_angle_gamma                106.876(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9985(4)
_cell_length_b                   8.3178(6)
_cell_length_c                   13.1333(8)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.7
_cell_volume                     600.59(7)
_computing_cell_refinement
;
<i>XSCANS</i>  (Bruker, 1996)
;
_computing_data_collection
;
<i>XSCANS</i> (Bruker, 1996)
;
_computing_data_reduction        '<i>XSCANS</i> (Bruker, 1996)'
_computing_molecular_graphics    '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL/PC</i> (Sheldrick, 2008), <i>SHELXL97</i> (Sheldrick,
2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS86</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker P4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0289
_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       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2152
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>XSHELL</i>; Bruker, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parrallelepiped
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0317P)^2^+1.2476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                1884
_reflns_number_total             2152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fb2200.cif
_cod_data_source_block           I
_cod_database_code               2227408
_cod_database_fobs_code          2227408