Crystal structure of 2-isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate
Laamari, Yassine; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed; Kouili, Mostafa; Acta Crystallographica Section E 74 (2018) 419–421; doi:10.1107/S2056989018003110

data_2242402
_publ_section_title
;
 Crystal structure of 2-isopropyl-4-methoxy-5-methylphenyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           XU5919
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              419
_journal_page_last               421
_journal_paper_doi               10.1107/S2056989018003110
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H22 O4 S'
_chemical_formula_moiety         'C18 H22 O4 S'
_chemical_formula_sum            'C18 H22 O4 S'
_chemical_formula_weight         334.41
_chemical_name_systematic
;
2-Isopropyl-4-methoxy-5-methylphenyl 4-methylbenzenesulfonate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 100.020(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2226(6)
_cell_length_b                   14.5382(9)
_cell_length_c                   14.7230(8)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.4990
_cell_measurement_theta_min      3.8280
_cell_volume                     1733.17(19)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18172
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.135
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       box
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0459P)^2^+0.8140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2777
_reflns_number_total             3532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5919sup1.cif
_cod_data_source_block           I
_cod_database_code               2242402
_cod_database_fobs_code          2242402
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              7043
_shelx_res_checksum              46261