Crystal structure of ethyl 2-(2,4,5-tri-meth-oxy-phen-yl)quinoline-4-carboxyl-ate.
Shrungesh Kumar, T. O.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o514–5; doi:10.1107/S2056989015011706

data_2311288
_publ_section_title
;
 Crystal structure of ethyl
 2-(2,4,5-tri-meth-oxy-phen-yl)quinoline-4-carboxyl-ate.
;
_journal_coeditor_code           HB7449
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o514
_journal_page_last               5
_journal_paper_doi               10.1107/S2056989015011706
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H21 N O5'
_chemical_formula_moiety         'C21 H21 N O5'
_chemical_formula_sum            'C21 H21 N O5'
_chemical_formula_weight         367.39
_chemical_name_systematic
;
Ethyl 2-(2,4,5-trimethoxyphenyl)quinoline-4-carboxylate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.079(2)
_cell_angle_beta                 97.282(2)
_cell_angle_gamma                93.904(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3444(3)
_cell_length_b                   9.3508(4)
_cell_length_c                   12.2723(5)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    100
_cell_measurement_theta_max      64.41
_cell_measurement_theta_min      6.90
_cell_volume                     916.43(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10087
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.41
_diffrn_reflns_theta_max         64.41
_diffrn_reflns_theta_min         6.90
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0733P)^2^+0.1234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2601
_reflns_number_total             3008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7449sup1.cif
_cod_data_source_block           I
_cod_database_code               2311288