Dimethyl 6-iodo-2-methyl-1,2-dihydroquinoline-2,4-dicarboxylate
Gültekin, Zeynep; Frey, Wolfgang; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) o1476–; doi:10.1107/S1600536813023544

data_2238485
_publ_section_title
;
 Dimethyl 6-iodo-2-methyl-1,2-dihydroquinoline-2,4-dicarboxylate
;
_journal_coeditor_code           GW2137
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1476
_journal_paper_doi               10.1107/S1600536813023544
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H14 I N O4'
_chemical_formula_moiety         'C14 H14 I N O4'
_chemical_formula_sum            'C14 H14 I N O4'
_chemical_formula_weight         387.16
_chemical_name_systematic
;
Dimethyl 6-iodo-2-methyl-1,2-dihydroquinoline-2,4-dicarboxylate
;
_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                116.862(3)
_cell_angle_beta                 103.956(4)
_cell_angle_gamma                96.780(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7994(14)
_cell_length_b                   10.2797(8)
_cell_length_c                   10.8056(8)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.47
_cell_measurement_theta_min      2.28
_cell_volume                     723.80(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43287
_diffrn_reflns_theta_full        36.47
_diffrn_reflns_theta_max         36.47
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_T_max  0.4149
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.884
_refine_diff_density_min         -1.538
_refine_ls_extinction_coef       0.0715(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         7044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.7072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                6902
_reflns_number_total             7044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2137.cif
_cod_data_source_block           I
_cod_database_code               2238485
_cod_database_fobs_code          2238485