Crystal structure of 2-(4-acetylanilino)-2-oxoethyl 3-(4-hydroxyphenyl)propionate
Ashraf, Zaman; Kim, Daeyoung; Seo, Sung-Yum; Kang, Sung Kwon; Acta Crystallographica Section E 72 (2016) 933–936; doi:10.1107/S205698901600894X

data_2241710
_publ_section_title
;
 Crystal structure of 2-(4-acetylanilino)-2-oxoethyl
 3-(4-hydroxyphenyl)propionate
;
_journal_coeditor_code           IS5453
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              933
_journal_page_last               936
_journal_paper_doi               10.1107/S205698901600894X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C19 H19 N O5'
_chemical_formula_moiety         'C19 H19 N O5'
_chemical_formula_sum            'C19 H19 N O5'
_chemical_formula_weight         341.35
_chemical_name_systematic
;
2-(4-Acetylanilino)-2-oxoethyl 3-(4-hydroxyphenyl)propionate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.757(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.510(3)
_cell_length_b                   14.809(9)
_cell_length_c                   10.824(7)
_cell_measurement_reflns_used    1529
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.36
_cell_volume                     867.7(9)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0507P)^2^+0.0787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                1798
_reflns_number_total             3403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5453sup1.cif
_cod_data_source_block           I
_cod_database_code               2241710
_cod_database_fobs_code          2241710
_shelx_hkl_checksum              9947
_shelx_res_checksum              7781
_shelxl_version_number           .2013