Benzyl 2-{4-[2-(4-chlorobenzoylamino)ethyl]phenoxy}-2-methylpropionate
Mustafa, Ghulam; Tasneem, Sania; Khan, Islam Ullah; Ashfaq, Muhammad; Arshad, Muhammad Nadeem; Acta Crystallographica Section E 67 (2011) o2803–; doi:10.1107/S1600536811039249

data_2232008
_publ_section_title
;
 Benzyl 2-{4-[2-(4-chlorobenzoylamino)ethyl]phenoxy}-2-methylpropionate
;
_journal_coeditor_code           NG5234
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2803
_journal_paper_doi               10.1107/S1600536811039249
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H26 Cl N O4'
_chemical_formula_moiety         'C26 H26 Cl N O4'
_chemical_formula_sum            'C26 H26 Cl N O4'
_chemical_formula_weight         451.93
_chemical_melting_point          374
_chemical_name_systematic
;
Benzyl 2-{4-[2-(4-chlorobenzoylamino)ethyl]phenoxy}-2-methylpropionate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.2470(10)
_cell_angle_beta                 86.9150(10)
_cell_angle_gamma                85.6740(10)
_cell_formula_units_Z            2
_cell_length_a                   5.54800(10)
_cell_length_b                   11.0716(3)
_cell_length_c                   18.9641(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.27
_cell_volume                     1149.81(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26646
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.3442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4355
_reflns_number_total             5750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5234.cif
_cod_data_source_block           I
_cod_database_code               2232008
_cod_database_fobs_code          2232008