Methyl 1-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
Khan, F. Nawaz; Prabakaran, K.; Roopan, S. Mohana; Hathwar, Venkatesha R.; Akkurt, Mehmet; Acta Crystallographica Section E 66 (2010) o1468–; doi:10.1107/S1600536810019173

data_2226342
_publ_section_title
;
 Methyl 1-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_journal_coeditor_code           XU2764
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1468
_journal_paper_doi               10.1107/S1600536810019173
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H7 N3 O2'
_chemical_formula_moiety         'C5 H7 N3 O2'
_chemical_formula_sum            'C5 H7 N3 O2'
_chemical_formula_weight         141.14
_chemical_name_systematic
;
Methyl 1-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
;
_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
_cell_angle_alpha                71.053(16)
_cell_angle_beta                 86.865(15)
_cell_angle_gamma                76.528(14)
_cell_formula_units_Z            2
_cell_length_a                   5.6970(10)
_cell_length_b                   7.1314(11)
_cell_length_c                   8.6825(16)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      1.96
_cell_volume                     324.37(10)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Xcalibur Eos (Nova) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6915
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0741P)^2^+0.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                800
_reflns_number_total             1108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2764.cif
_cod_data_source_block           I
_cod_database_code               2226342
_cod_database_fobs_code          2226342