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_2004338
_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 O5'
_chemical_formula_sum            'C10 H12 N2 O5'
_chemical_formula_weight         240.22
_chemical_name_systematic
;
2-amino-4,5-dicarbomethoxy-6-methoxypyridine
;
_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                81.627(13)
_cell_angle_beta                 80.521(13)
_cell_angle_gamma                76.580(15)
_cell_formula_units_Z            2
_cell_length_a                   7.2245(15)
_cell_length_b                   8.7974(13)
_cell_length_c                   9.181(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      7.5
_cell_volume                     556.31(19)
_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    'SHELXS86 (Sheldrick, 1985)'
_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_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_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            2417
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_obs   1.246
_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         2417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.246
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         0.038
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0842P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1408
_refine_ls_wR_factor_obs         0.1335
_reflns_number_observed          1813
_reflns_number_total             2417
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1308.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        556.3(2)
_cod_database_code               2004338