Methyl 2,2,4,8-tetramethyl-6-oxo-2<i>H</i>,6<i>H</i>-pyrimidino[2,1-<i>b</i>]thiazine-7-carboxylate
Evain, Michel; Landreau, Cyrille; Deniaud, David; Reliquet, Alain; Meslin, Jean Claude; Acta Crystallographica Section E 58 (2002) o452–o453; doi:10.1107/S1600536802005135

data_2201125
_publ_section_title
;Methyl
 2,2,4,8-tetramethyl-6-oxo-2<i>H</i>,6<i>H</i>-pyrimidino[2,1-<i>b</i>]thiazine-7-carboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o452
_journal_page_last               o453
_journal_paper_doi               10.1107/S1600536802005135
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H16 N2 O3 S1'
_chemical_formula_moiety         'C13 H16 N2 O3 S1'
_chemical_formula_sum            'C13 H16 N2 O3 S'
_chemical_formula_weight         280.3
_chemical_name_systematic
;
Methyl
2,2,4,8-tetramethyl-6-oxo-2H,6H-pyrimidino[2,1-b]thiazine-7-carboxylate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 138.032(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.399(5)
_cell_length_b                   12.8080(9)
_cell_length_c                   13.348(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.75
_cell_measurement_theta_min      9.15
_cell_volume                     1417.5(9)
_computing_cell_refinement       'CELDIM (Enraf-Nonius, 1993)'
_computing_data_collection
'CAD4-PC (Enraf-Nonius, 1993) and EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'JANA2000 (Petricek and Dusek, 2000)'
_computing_molecular_graphics    ' DIAMOND (Brandenburg & Berndt,1999)'
_computing_publication_material  'JANA2000 (Petricek and Dusek, 2000)'
_computing_structure_refinement  'JANA2000 (Petricek and Dusek, 2000)'
_computing_structure_solution    'SHELXTL V5.0 (Sheldrick, 1995)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Nonius CAD-4 and Stoe IPDS'
_diffrn_measurement_method       '\q/2\q and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28762
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       0.23(4)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4119
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2258
_reflns_number_total             4119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 H16 N2 O3 S1'
_cod_database_code               2201125
_cod_database_fobs_code          2201125