Dimethyl 1-(3-hydroxy-2-iodo-1-phenylpropyl)-1<i>H</i>-1,2,3-triazole-4,5-dicarboxylate
Fun, Hoong-Kun; Chia, Tze Shyang; Archana, Sivasubramanian; Dinesh, Murugan; Ponnuswamy, Alagusundaram; Acta Crystallographica Section E 68 (2012) o1559–; doi:10.1107/S1600536812018193

data_2234657
_publ_section_title
;
 Dimethyl
 1-(3-hydroxy-2-iodo-1-phenylpropyl)-1<i>H</i>-1,2,3-triazole-4,5-dicarboxylate
;
_journal_coeditor_code           HB6752
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1559
_journal_paper_doi               10.1107/S1600536812018193
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H16 I N3 O5'
_chemical_formula_moiety         'C15 H16 I N3 O5'
_chemical_formula_sum            'C15 H16 I N3 O5'
_chemical_formula_weight         445.21
_chemical_name_systematic
;
Dimethyl
1-(3-hydroxy-2-iodo-1-phenylpropyl)-1<i>H</i>-1,2,3-triazole-4,5-dicarboxylate
;
_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                106.4260(10)
_cell_angle_beta                 91.7980(10)
_cell_angle_gamma                98.6060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0504(3)
_cell_length_b                   9.6941(4)
_cell_length_c                   11.1893(4)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.22
_cell_volume                     825.65(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21676
_diffrn_reflns_theta_full        32.63
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0171P)^2^+0.3086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                5827
_reflns_number_total             5934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6752.cif
_cod_data_source_block           I
_cod_database_code               2234657
_cod_database_fobs_code          2234657