2-Amino-6-methoxy-4,5-di(methoxycarbonyl)pyridine and 2-Amino-4,5-di(methoxycarbonyl)-6-methylthiopyridine
Low, J. N.; Ferguson, G.; Cobo, J.; Melguizo, M.; Nogueras, M.; Sánchez, A.; Acta Crystallographica Section C 52 (1996) 143–145; doi:10.1107/S0108270195012601

data_2004339
_publ_section_title
;
 2-Amino-6-methoxy-4,5-di(methoxycarbonyl)pyridine and
 2-Amino-4,5-di(methoxycarbonyl)-6-methylthiopyridine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              143
_journal_page_last               145
_journal_paper_doi               10.1107/S0108270195012601
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H12 N2 O4 S'
_chemical_formula_sum            'C10 H12 N2 O4 S'
_chemical_formula_weight         256.28
_chemical_name_systematic
;
2-amino-4,5-dicarbomethoxy-6-methylthiopyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.35(2)
_cell_angle_beta                 111.133(13)
_cell_angle_gamma                91.703(13)
_cell_formula_units_Z            2
_cell_length_a                   8.0720(10)
_cell_length_b                   8.6448(14)
_cell_length_c                   8.990(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.0
_cell_volume                     582.35(18)
_computing_cell_refinement
'Enraf-Nonius SET4 (de Boer & Duisenberg, 1984) and CELDIM'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON and PLUTON'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER in NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2530
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        'no decay, variation 0.6'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults, C---H 0.93--0.96, N---H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0556P)^2^ + 0.1212P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0959
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          2126
_reflns_number_total             2530
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1308.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        582.4(2)
_cod_database_code               2004339