(<i>R</i>)-Methyl 2-(2-chlorophenyl)-2-(phenylsulfonyloxy)acetate
Yan Sun; Xue-Yuan Wang; Jie Zhu; Wei Su; Acta Crystallographica Section E 63 (2007) o2378–o2379; doi:10.1107/S1600536807015632

data_2213401
_publ_section_title
;
 (<i>R</i>)-Methyl 2-(2-chlorophenyl)-2-(phenylsulfonyloxy)acetate
;
_journal_coeditor_code           HK2224
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2378
_journal_page_last               o2379
_journal_paper_doi               10.1107/S1600536807015632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 Cl O5 S'
_chemical_formula_moiety         'C15 H13 Cl O5 S'
_chemical_formula_sum            'C15 H13 Cl O5 S'
_chemical_formula_weight         340.76
_chemical_melting_point          342
_chemical_name_systematic
;
(R)-Methyl 2-(2-chlorophenyl)-2-(phenylsulfonyloxy)acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.145(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4015(16)
_cell_length_b                   22.945(5)
_cell_length_c                   9.184(2)
_cell_measurement_reflns_used    3121
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.40
_cell_volume                     1550.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7855
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.9314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0464P)^2^+0.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2103
_reflns_number_total             2738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2224.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213401
_cod_database_fobs_code          2213401