4-Ethyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide and 4-ethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide
Dupont, Léon; Pirotte, Bernard; Podona, Tchao; Diouf, Ousmane; Delarge, Jacques; De Tullio, Pascal; Acta Crystallographica Section C 55 (1999) 461–464; doi:10.1107/S0108270198013894

data_2008261
_publ_section_title
;
 4-Ethyl-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>]-1,2,4-thiadiazine
 1,1-dioxide and
 4-ethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine
 1,1-dioxide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              461
_journal_page_last               464
_journal_paper_doi               10.1107/S0108270198013894
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C8 H11 N3 O2 S'
_chemical_formula_weight         213.26
_chemical_name_systematic
;
 4-ethyl-2,3-dihydro-4H-pyrido[3,2-e]-1,2,4-thiadiazine 1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.735(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7385(12)
_cell_length_b                   12.199(3)
_cell_length_c                   20.667(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.34
_cell_measurement_theta_min      26.14
_cell_volume                     1922.9(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987b)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987c)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3719
_diffrn_reflns_theta_full        67.47
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.839
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   'semi-empirical, \y scan (Stoe & Cie, 1987c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.0166(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                1937
_reflns_number_total             3451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1021.cif
_cod_data_source_block           sm0176ax
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008261
_cod_database_fobs_code          2008261