Methyl 4-amino-2,3-dihydro-6-methoxy-1,3-dioxo-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate forms hydrogen-bonded sheets built from <i>R</i>~<b>2~</b>^<b>2^</b>(8) and <i>R</i>~<b>6~</b>^<b>6^</b>(42) rings
Low, John N.; Cobo, Justo; Garcìa, Celeste; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 597–599; doi:10.1107/S0108270101002359

data_2011973
_publ_section_title
;Methyl
 4-amino-2,3-dihydro-6-methoxy-1,3-dioxo-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate
 forms hydrogen-bonded sheets built from <i>R</i>~<b>2~</b>^<b>2^</b>(8) and
 <i>R</i>~<b>6~</b>^<b>6^</b>(42) rings
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               599
_journal_paper_doi               10.1107/S0108270101002359
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H9 N3 O5'
_chemical_formula_sum            'C10 H9 N3 O5'
_chemical_formula_weight         251.20
_chemical_name_systematic
;
Methyl 4-amino-1,3-dioxo-2,3-dihydro-6-methoxy-1H-
pyrrolo[3,4-c]pyridine-7-carboxylate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.7612(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8189(2)
_cell_length_b                   16.1505(4)
_cell_length_c                   9.6257(3)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.29
_cell_volume                     1041.42(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .973
_diffrn_measured_fraction_theta_max .973
_diffrn_measurement_device_type  'KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8132
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .131
_exptl_absorpt_correction_T_max  .974
_exptl_absorpt_correction_T_min  .974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .26
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.06P)^2^+0.2574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                1913
_reflns_number_total             2309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011973
_cod_database_fobs_code          2011973