Crystal structure of ethyl 2-{2-[(1<i>Z</i>)-1-hydroxy-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]phenoxy}acetate
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Ahmed, Eman A.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o917–o918; doi:10.1107/S2056989015020794

data_2241275
_publ_section_title
;
 Crystal structure of ethyl
 2-{2-[(1<i>Z</i>)-1-hydroxy-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]phenoxy}acetate
;
_journal_coeditor_code           QM2113
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o917
_journal_page_last               o918
_journal_paper_doi               10.1107/S2056989015020794
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H17 N O7'
_chemical_formula_moiety         'C19 H17 N O7'
_chemical_formula_sum            'C19 H17 N O7'
_chemical_formula_weight         371.33
_chemical_name_systematic
;Ethyl
2-{2-[(1<i>Z</i>)-1-hydroxy-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]phenoxy}acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.933(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7818(10)
_cell_length_b                   16.260(3)
_cell_length_c                   21.948(5)
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.6786
_cell_measurement_theta_min      2.2473
_cell_volume                     1697.4(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15039
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.858
_diffrn_reflns_theta_min         1.562
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0701P)^2^+0.4312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                1800
_reflns_number_total             3952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2113sup1.cif
_cod_data_source_block           I
_cod_database_code               2241275
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              44744
_shelx_res_checksum              16884
_cod_database_fobs_code 2241275