Ethyl 2-{[2-(2-ethoxy-2-oxoethoxy)quinolin-4-yl]carbonyloxy}acetate
Bouzian, Younos; Hlimi, Fouzia; kheira Sebbar, Nada; El Hafi, Mohamed; Hni, Brahim; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x181438–; doi:10.1107/S2414314618014384

data_1550080
_publ_section_title
;
 Ethyl 2-{[2-(2-ethoxy-2-oxoethoxy)quinolin-4-yl]carbonyloxy}acetate
;
_journal_coeditor_code           HB4265
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181438
_journal_paper_doi               10.1107/S2414314618014384
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C18 H19 N O7'
_chemical_formula_moiety         'C18 H19 N O7'
_chemical_formula_sum            'C18 H19 N O7'
_chemical_formula_weight         361.34
_chemical_name_systematic
;
Ethyl 2-{[2-(2-ethoxy-2-oxoethoxy)quinolin-4-yl]carbonyloxy}acetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                94.490(2)
_cell_angle_beta                 92.997(2)
_cell_angle_gamma                98.136(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9417(2)
_cell_length_b                   7.6157(3)
_cell_length_c                   23.4472(9)
_cell_measurement_reflns_used    5397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.4815
_cell_measurement_theta_min      3.7898
_cell_volume                     869.06(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6827
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         74.474
_diffrn_reflns_theta_min         3.790
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                2894
_reflns_number_total             3301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4265sup1.cif
_cod_data_source_block           I
_cod_database_code               1550080
_cod_database_fobs_code          1550080
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              40362
_shelx_res_checksum              73229