Hydrogen-bonding interactions in (3,4-dimethoxyphenyl)acetic acid monohydrate
Hachuła, Barbara; Nowak, Maria; Kusz, Joachim; Acta Crystallographica Section C 64 (2008) o357–o360; doi:10.1107/S0108270108014157

data_2016655
_publ_section_title
;
 Hydrogen-bonding interactions in (3,4-dimethoxyphenyl)acetic acid
 monohydrate
;
_journal_coeditor_code           AV3147
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o357
_journal_page_last               o360
_journal_paper_doi               10.1107/S0108270108014157
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H12 O4 , H2 O'
_chemical_formula_moiety         'C10 H12 O4 , H2 O'
_chemical_formula_sum            'C10 H14 O5'
_chemical_formula_weight         214.21
_chemical_melting_point_gt       369
_chemical_melting_point_lt       371
_chemical_name_systematic
;
(3,4-dimethoxyphenyl)acetic acid monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.362(2)
_cell_length_b                   7.5474(15)
_cell_length_c                   13.029(3)
_cell_measurement_reflns_used    3326
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.7173
_cell_measurement_theta_min      3.1211
_cell_volume                     1117.2(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD Sapphire3'
_diffrn_measurement_method       \q
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6748
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                1498
_reflns_number_total             2049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3147.cif
_cod_data_source_block           I
_cod_original_cell_volume        1117.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016655
_cod_database_fobs_code          2016655