(3<i>R</i>,4<i>R</i>)-2,5-Dioxo-1-<i>m</i>-tolyl-3,4-diyl diacetate
Naz, Sara; Zaidi, Javid; Mehmood, Tahir; Jones, Peter G.; Acta Crystallographica Section E 65 (2009) o1487–; doi:10.1107/S1600536809020637

data_2222203
_publ_section_title
;
 (3<i>R</i>,4<i>R</i>)-2,5-Dioxo-1-<i>m</i>-tolyl-3,4-diyl diacetate
;
_journal_coeditor_code           AT2801
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1487
_journal_paper_doi               10.1107/S1600536809020637
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H15 N O6'
_chemical_formula_moiety         'C15 H15 N O6'
_chemical_formula_sum            'C15 H15 N O6'
_chemical_formula_weight         305.28
_chemical_name_systematic
;
(3<i>R</i>,4<i>R</i>)-2,5-Dioxo-1-<i>m</i>-tolyl-3,4-diyl diacetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.664(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2382(4)
_cell_length_b                   5.5380(3)
_cell_length_c                   16.6015(9)
_cell_measurement_reflns_used    13866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7726
_cell_measurement_theta_min      5.4774
_cell_volume                     735.98(7)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford Diffraction Nova A'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15796
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.92
_diffrn_reflns_theta_min         5.48
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.178
_refine_ls_abs_structure_details 'Flack (1983),  1097 Freidel pairs'
_refine_ls_abs_structure_Flack   0.04(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0410P)^2^+0.1139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2742
_reflns_number_total             2790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2801.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222203
_cod_database_fobs_code          2222203