6-Formyl-2-methoxy-3-nitrophenyl 4-toluenesulfonate
Ramachandran, G.; Suresh, R.; Sreedevi, S.; Kanakam, Charles C; Ramkumar, V.; Acta Crystallographica Section E 64 (2008) o2046–; doi:10.1107/S1600536808029711

data_2219523
_publ_section_title
;
 6-Formyl-2-methoxy-3-nitrophenyl 4-toluenesulfonate
;
_journal_coeditor_code           BX2179
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2046
_journal_paper_doi               10.1107/S1600536808029711
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H13 N O7 S'
_chemical_formula_moiety         'C15 H13 N O7 S'
_chemical_formula_sum            'C15 H13 N O7 S'
_chemical_formula_weight         351.32
_chemical_name_systematic
;
6-Formyl-2-methoxy-3-nitrophenyl 4-toluenesulfonate
;
_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                86.022(3)
_cell_angle_beta                 87.294(3)
_cell_angle_gamma                73.588(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1883(16)
_cell_length_b                   9.5511(19)
_cell_length_c                   10.530(2)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.59
_cell_volume                     787.7(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0677P)^2^+0.1932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2897
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2179.cif
_cod_data_source_block           I
_cod_original_cell_volume        787.8(3)
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2219523
_cod_database_fobs_code          2219523