2-(4-Ethoxycarbonyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)acetic acid monohydrate
Wang, Gai-Gai; Zhao, Hong; Acta Crystallographica Section E 66 (2010) o3001–; doi:10.1107/S1600536810043813

data_2227977
_publ_section_title
;
 2-(4-Ethoxycarbonyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)acetic acid
 monohydrate
;
_journal_coeditor_code           RZ2507
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3001
_journal_paper_doi               10.1107/S1600536810043813
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H11 N3 O4, H2 O'
_chemical_formula_moiety         'C8 H11 N3 O4, H2 O'
_chemical_formula_sum            'C8 H13 N3 O5'
_chemical_formula_weight         231.21
_chemical_name_systematic
;
2-(4-Ethoxycarbonyl-5-methyl-1<i>H</i>-1,2,3-triazol-1-yl)acetic acid
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.050(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6082(15)
_cell_length_b                   8.2295(15)
_cell_length_c                   14.986(2)
_cell_measurement_reflns_used    2099
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.706
_cell_volume                     2293.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Version 5.1; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Version 5.1; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10958
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0861P)^2^+0.6922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                1536
_reflns_number_total             2490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2507.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227977
_cod_database_fobs_code          2227977