Crystal structure of ethyl 2-chloro-5,8-dimethoxyquinoline-3-carboxylate
Hayour, Hasna; Bouraiou, Abdelmalek; Bouacida, Sofiane; Benzerka, Saida; Belfaitah, Ali; Acta Crystallographica Section E 70 (2014) o964–o965; doi:10.1107/S1600536814017309

data_2239885
_publ_section_title
;
 Crystal structure of ethyl 2-chloro-5,8-dimethoxyquinoline-3-carboxylate
;
_journal_coeditor_code           HG5402
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o964
_journal_page_last               o965
_journal_paper_doi               10.1107/S1600536814017309
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H14 Cl N O4'
_chemical_formula_moiety         'C14 H14 Cl N O4'
_chemical_formula_sum            'C14 H14 Cl N O4'
_chemical_formula_weight         295.71
_chemical_name_systematic
;
Ethyl 2-chloro-5,8-dimethoxyquinoline-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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.071(10)
_cell_angle_beta                 72.021(10)
_cell_angle_gamma                86.037(10)
_cell_formula_units_Z            2
_cell_length_a                   7.512(4)
_cell_length_b                   9.759(5)
_cell_length_c                   9.811(5)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.09
_cell_measurement_theta_min      2.73
_cell_volume                     664.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10769
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         34.73
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                4090
_reflns_number_total             5204
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5402sup1.cif
_cod_data_source_block           I
_cod_database_code               2239885
_cod_database_fobs_code          2239885