Structure du 5-méthyl-2-thioxo-1,2,3,4-tétrahydro-7<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-4,7-dione méthanol solvaté, C~8~H~6~N~2~O~3~S.CH~4~O
Viossat, B.; Nguyen-Huy, D.; Tomas, A.; Esanu, A.; Rolland, A.; Acta Crystallographica Section C 50 (1994) 269–271; doi:10.1107/S0108270193003592

data_2009489
_publ_section_title
;Structure du
 5-m\'ethyl-2-thioxo-1,2,3,4-t\'etrahydro-7<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-4,7-dione
 m\'ethanol solvat\'e, C~8~H~6~N~2~O~3~S.CH~4~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              269
_journal_page_last               271
_journal_paper_doi               10.1107/S0108270193003592
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H6 N2 O3 S1,C1 H4 O1'
_chemical_formula_sum            'C9 H10 N2 O4 S'
_chemical_formula_weight         242,25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.80(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.111(4)
_cell_length_b                   6.547(4)
_cell_length_c                   17.930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     1056.9(10)
_diffrn_measurement_device       '4 cercles SYNTEX-Nicolet P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2488
_diffrn_reflns_theta_max         21
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Jaune
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_description       Parall\'el\'epip\'edique
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     N\'eant
_refine_ls_goodness_of_fit_obs   2.02
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1155
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.48
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1155
_reflns_number_total             2488
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1040.cif
_cod_data_source_block           pa1040_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1057.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H10 N2 O4 S1'
_cod_database_code               2009489