Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate
Cabrera, Alberto; Miranda, Luis D.; Reyes, Héctor; Aguirre, Gerardo; Chávez, Daniel; Acta Crystallographica Section E 71 (2015) o939–; doi:10.1107/S2056989015020587

data_2241308
_publ_section_title
;
 Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate
;
_journal_coeditor_code           NK2231
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o939
_journal_paper_doi               10.1107/S2056989015020587
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H9 Cl2 N O2'
_chemical_formula_moiety         'C12 H9 Cl2 N O2'
_chemical_formula_sum            'C12 H9 Cl2 N O2'
_chemical_formula_weight         270.10
_chemical_name_systematic
;
Ethyl 2,4-dichloroquinoline-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.2620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5860(4)
_cell_length_b                   19.9082(11)
_cell_length_c                   7.1304(4)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.41
_cell_volume                     1199.32(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT  (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL  (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL  (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.1257P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                1833
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2231sup1.cif
_cod_data_source_block           I
_cod_database_code               2241308
_cod_database_fobs_code          2241308
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              84118
_shelx_res_checksum              5690
_shelxl_version_number           20.13