Synthesis, crystal structure and <i>in vitro</i> anti-proliferative activity of 2-[(4-acetyl-phen-yl)carbamo-yl]phenyl acetate.
Mohamed-Ezzat, Reham A; Kariuki, Benson M.; Srour, Aladdin M.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 999–1002; doi:10.1107/S2056989023008526

data_2022872
_publ_section_title
;
 Synthesis, crystal structure and <i>in vitro</i> anti-proliferative
 activity of 2-[(4-acetyl-phen-yl)carbamo-yl]phenyl acetate.
;
_journal_coeditor_code           DJ2060
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              999
_journal_page_last               1002
_journal_paper_doi               10.1107/S2056989023008526
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C17 H15 N O4'
_chemical_formula_moiety         'C17 H15 N O4'
_chemical_formula_sum            'C17 H15 N O4'
_chemical_formula_weight         297.30
_chemical_name_systematic
;
2-[(4-Acetylphenyl)carbamoyl]phenyl 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 110.380(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6286(5)
_cell_length_b                   8.6913(4)
_cell_length_c                   15.8180(7)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      76.1740
_cell_measurement_theta_min      4.0800
_cell_volume                     1498.62(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Agilant SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17065
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.927
_diffrn_reflns_theta_min         4.113
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2612
_reflns_number_total             3141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2060sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022872.cif.'
_cod_original_cell_volume        1498.62(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022872
_cod_database_fobs_code          2022872
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              22040
_shelx_res_checksum              58203