2-(4-Formyl-2,6-dimethoxyphenoxy)acetic acid
Collas, Alain; Vande Velde, Christophe M. L.; Blockhuys, Frank; Acta Crystallographica Section E 66 (2010) o3003–; doi:10.1107/S1600536810043990

data_2228173
_publ_section_title
;
 2-(4-Formyl-2,6-dimethoxyphenoxy)acetic acid
;
_journal_coeditor_code           ZL2319
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3003
_journal_paper_doi               10.1107/S1600536810043990
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H12 O6'
_chemical_formula_moiety         'C11 H12 O6'
_chemical_formula_sum            'C11 H12 O6'
_chemical_formula_weight         240.21
_chemical_melting_point          415
_chemical_name_common            '4-(acetic acid)-syringaldehyde'
_chemical_name_systematic
;
2-(4-Formyl-2,6-dimethoxyphenoxy)acetic acid
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 113.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.350(2)
_cell_length_b                   7.4160(10)
_cell_length_c                   17.374(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.21
_cell_measurement_theta_min      8.96
_cell_volume                     1103.4(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4025
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.150
_refine_ls_extinction_coef       0.0086(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0427P)^2^+0.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                1292
_reflns_number_total             2015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2319.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228173
_cod_database_fobs_code          2228173