Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate
Selvanandan, S.; Anil kumar, H.; Srinivasa, H. T.; Palakshamurthy, B. S.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022008441

data_2244160
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-({4-[(4-cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl
 4-(benzyloxy)-3-chlorobenzoate
;
_journal_coeditor_code           HB8019
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022008441
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C35 H22 Cl N O7'
_chemical_formula_sum            'C35 H22 Cl N O7'
_chemical_formula_weight         603.98
_chemical_melting_point          445
_chemical_name_systematic
;
3-({4-[(4-Cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl
4-(benzyloxy)-3-chlorobenzoate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                95.4220(10)
_cell_angle_beta                 94.6930(10)
_cell_angle_gamma                103.8570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.02020(10)
_cell_length_b                   9.8474(2)
_cell_length_c                   19.4712(4)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      0.99
_cell_volume                     1477.66(5)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017),
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 2.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25466
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         5207
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.325
_refine_ls_extinction_coef       0.0158(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                4255
_reflns_number_total             5207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8019sup1.cif
_cod_data_source_block           I
_cod_database_code               2244160
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.972
_shelx_hkl_checksum              8837
_shelx_res_checksum              12199
_cod_database_fobs_code 2244160