5<i>H</i>-2,4-Dimethyl-6-phenyl-8,9-dihydropyrido[3',2':5,6][1,2]thiazino[3,2-<i>c</i>][1,4]oxazin-5-one 11,11-dioxide
Karczmarzyk, Zbigniew; Malinka, Wiesław; Acta Crystallographica Section E 61 (2005) o1649–o1651; doi:10.1107/S1600536805013140

data_2206060
_publ_section_title
;5<i>H</i>-2,4-Dimethyl-6-phenyl-8,9-dihydropyrido[3',2':5,6][1,2]thiazino[3,2-<i>c</i>][1,4]oxazin-5-one
 11,11-dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1649
_journal_page_last               o1651
_journal_paper_doi               10.1107/S1600536805013140
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H16 N2 O4 S'
_chemical_formula_moiety         'C18 H16 N2 O4 S'
_chemical_formula_sum            'C18 H16 N2 O4 S'
_chemical_formula_weight         356.39
_chemical_melting_point          .474E-305
_chemical_name_systematic
;
H-2,4-Dimethyl-6-phenyl-8,9-dihydropyrido[3',2':5,6][1,2]thiazino[3,2-c]-
[1,4]oxazin-5-one-11,11-dioxide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6180(10)
_cell_length_b                   10.280(2)
_cell_length_c                   10.9360(10)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.9
_cell_volume                     844.6(2)
_computing_cell_refinement
;
CrysAlis RED (Kuma Diffraction, 2001)
;
_computing_data_collection
;
CrysAlis CCD (Kuma Diffraction, 2001)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and XP (Sheldrick, 1989)
;
_computing_publication_material  'SHELXL97 and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Kuma KM-4'
_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  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '20 frames'
_diffrn_standards_number         '3 control frames'
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.312
_refine_ls_abs_structure_details 'Flack (1983), 1315 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0351
_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^)+(0.048P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2962
_reflns_number_total             3439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6075.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206060
_cod_database_fobs_code          2206060