(<i>S</i>)-(–)-Methyl 2-(<i>p</i>-tolylsulfonyloxy)propanoate
Chen, Wei; Liu, Shan; Chu, Qing-Yan; Luo, Wei; Zhu, Hong-Jun; Acta Crystallographica Section E 64 (2008) o864–; doi:10.1107/S1600536808010064

data_2218172
_publ_section_title
;
 (<i>S</i>)-(--)-Methyl 2-(<i>p</i>-tolylsulfonyloxy)propanoate
;
_journal_coeditor_code           IS2285
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o864
_journal_paper_doi               10.1107/S1600536808010064
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H14 O5 S'
_chemical_formula_moiety         'C11 H14 O5 S'
_chemical_formula_sum            'C11 H14 O5 S'
_chemical_formula_weight         258.28
_chemical_name_systematic
;
(<i>S</i>)-(-)-Methyl 2-(<i>p</i>-tolylsulfonyloxy)propanoate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4890(15)
_cell_length_b                   10.150(2)
_cell_length_c                   17.362(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1319.7(5)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_l_max       21
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_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.308
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details 'Flack (1983), 1073 Friedel pairs'
_refine_ls_abs_structure_Flack   0.20(16)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
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_reflns_number_gt                1703
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_reflns_threshold_expression     I>2\s(I)
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