Crystal structure of ethyl 4-[(4-methylbenzyl)oxy]benzoate
Banna, Md. Hasan Al; Ansary, Md. Rezaul Haque; Miyatake, Ryuta; Sheikh, Md. Chanmiya; Zangrando, Ennio; Acta Crystallographica Section E 78 (2022) 1077–1080; doi:10.1107/S2056989022009380

data_2244211
_publ_section_title
;
 Crystal structure of ethyl 4-[(4-methylbenzyl)oxy]benzoate
;
_journal_coeditor_code           WM5660
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S2056989022009380
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C17 H18 O3'
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_chemical_name_systematic
;
Ethyl 4-[(4-methylbenzyl)oxy]benzoate
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 95.360(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   16.1906(10)
_cell_length_b                   7.5752(4)
_cell_length_c                   17.7591(9)
_cell_measurement_reflns_used    13948
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.31
_cell_volume                     2168.6(2)
_computing_cell_refinement
;
CrystalStructure (Rigaku, 2018)
;
_computing_data_collection
;
CrystalStructure (Rigaku, 2018)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16200
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.522
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.6(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5301
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5660sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2244211
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              70586
_shelx_res_checksum              32470
_cod_database_fobs_code 2244211