2,4,6-Trimethyl-8,9-dihydro-5<i>H</i>,7<i>H</i>-pyrido[3,2-<i>e</i>]pyrazino[1,2-<i>b</i>][1,2]thiazin-5-one 11,11-dioxide
Karczmarzyk, Zbigniew; Malinka, Wiesław; Acta Crystallographica Section E 62 (2006) o5781–o5783; doi:10.1107/S1600536806048355

data_2211492
_publ_section_title
;2,4,6-Trimethyl-8,9-dihydro-5<i>H</i>,7<i>H</i>-pyrido[3,2-<i>e</i>]pyrazino[1,2-<i>b</i>][1,2]thiazin-5-one
 11,11-dioxide
;
_journal_coeditor_code           KP2062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5781
_journal_page_last               o5783
_journal_paper_doi               10.1107/S1600536806048355
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H15 N3 O3 S'
_chemical_formula_moiety         'C13 H15 N3 O3 S'
_chemical_formula_sum            'C13 H15 N3 O3 S'
_chemical_formula_weight         293.34
_chemical_melting_point          507.0(10)
_chemical_name_systematic
;2,4,6-Trimethyl-8,9-dihydro-5H,7H-pyrido[3,2-e]pyrazino[1,2-b][1,2]thiazin-5-one
11,11-dioxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_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            8
_cell_length_a                   11.142(2)
_cell_length_b                   14.929(3)
_cell_length_c                   15.680(3)
_cell_measurement_reflns_used    223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.4
_cell_measurement_theta_min      12.1
_cell_volume                     2608.2(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27602
_diffrn_reflns_theta_full        70.08
_diffrn_reflns_theta_max         70.08
_diffrn_reflns_theta_min         5.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_T_max  0.6535
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.00073(13)
_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   1.053
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.6394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2437
_reflns_number_total             2478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '506-508' was changed to '507.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '506-508' was changed to '507.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2211492
_cod_database_fobs_code          2211492