3,5-Dimethoxyphenyl 4-methylbenzenesulfonate
Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz; IUCrData 2 (2017) x170980–; doi:10.1107/S2414314617009804

data_1546716
_publ_section_title
;
 3,5-Dimethoxyphenyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           BT4054
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x170980
_journal_paper_doi               10.1107/S2414314617009804
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H16 O5 S'
_chemical_formula_moiety         'C15 H16 O5 S'
_chemical_formula_sum            'C15 H16 O5 S'
_chemical_formula_weight         308.34
_chemical_name_systematic
;
3,5-Dimethoxyphenyl 4-methylbenzenesulfonate
;
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.583(2)
_cell_angle_beta                 94.701(2)
_cell_angle_gamma                111.358(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8066(2)
_cell_length_b                   8.9238(2)
_cell_length_c                   11.9303(3)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      3.058
_cell_volume                     725.58(4)
_computing_cell_refinement
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisRed (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w--scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.058
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0437P)^2^+0.0255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                2316
_reflns_number_total             2795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4054sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        725.58(3)
_cod_database_code               1546716
_cod_database_fobs_code          1546716
_shelx_hkl_checksum              12291
_shelx_res_checksum              23587
_shelxl_version_number           .2013