Isopropyl 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]pyridine-3-carboxylate
Vrábel, Viktor; Marchalín, Štefan; Kožišek, Jozef; Acta Crystallographica Section E 59 (2003) o1570–o1571; doi:10.1107/S1600536803021020

data_2202546
_publ_section_title
;Isopropyl
 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]pyridine-3-carboxylate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1570
_journal_page_last               o1571
_journal_paper_doi               10.1107/S1600536803021020
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C18 H17 N3 O6'
_chemical_formula_moiety         'C18 H17 N3 O6'
_chemical_formula_sum            'C18 H17 N3 O6'
_chemical_formula_weight         371.35
_chemical_name_systematic
;
isopropyl 2-methyl-4-(3-nitrophenyl)-5,7-dioxo-4,5,6,7-tetrahydro-1H-
pyrrolo[3,4-b]pyridine-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.76(2)
_cell_angle_beta                 72.52(3)
_cell_angle_gamma                77.18(2)
_cell_formula_units_Z            2
_cell_length_a                   8.555(3)
_cell_length_b                   9.445(2)
_cell_length_c                   11.322(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      6.8
_cell_volume                     850.0(5)
_computing_cell_refinement       'Syntex P2~1~ Diffractometer Control Software'
_computing_data_collection
'Syntex P2~1~ Diffractometer Control Software (Syntex, 1973'
_computing_data_reduction        'XP21   (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII   (Johnson, 1976)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2940
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4128
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.0111(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0121P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1439
_reflns_number_total             4128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm6058.cif
_cod_data_source_block           I
_cod_database_code               2202546
_cod_database_fobs_code          2202546