2-Methyl-3-[(4-methylphenyl)sulfonyloxy]-2-{[(4-methylphenyl)sulfonyloxy]methyl}propyl 4-methylbenzenesulfonate
Al-Mohammed, Nassir N.; Shakir, Raied M.; Alias, Yatimah; Abdullah, Zanariah; Abd Halim, Siti Nadiah; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o1838–; doi:10.1107/S1600536811024664

data_2230696
_publ_section_title
;
 2-Methyl-3-[(4-methylphenyl)sulfonyloxy]-2-{[(4-methylphenyl)sulfonyloxy]methyl}propyl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           HG5057
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1838
_journal_paper_doi               10.1107/S1600536811024664
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H30 O9 S3'
_chemical_formula_moiety         'C26 H30 O9 S3'
_chemical_formula_sum            'C26 H30 O9 S3'
_chemical_formula_weight         582.68
_chemical_name_systematic
;
2-Methyl-3-[(4-methylphenyl)sulfonyloxy]-2-{[(4-
methylphenyl)sulfonyloxy]methyl}propyl 4-methylbenzenesulfonate
;
_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                66.868(2)
_cell_angle_beta                 78.370(2)
_cell_angle_gamma                68.085(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2055(3)
_cell_length_b                   12.4029(3)
_cell_length_c                   12.7993(4)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.36
_cell_volume                     1379.32(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13040
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0689P)^2^+0.6349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                5369
_reflns_number_total             6305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5057.cif
_cod_data_source_block           I
_cod_database_code               2230696
_cod_database_fobs_code          2230696