Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
Ahmed, Muhammad Naeem; Yasin, Khawaja Ansar; Tahir, M. Nawaz; Hafeez, Muhammad; Aziz, Shahid; Acta Crystallographica Section E 69 (2013) o1768–; doi:10.1107/S1600536813030420

data_2238859
_publ_section_title
;
 Ethyl
 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
;
_journal_coeditor_code           GK2593
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1768
_journal_paper_doi               10.1107/S1600536813030420
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H21 N3 O3'
_chemical_formula_moiety         'C17 H21 N3 O3'
_chemical_formula_sum            'C17 H21 N3 O3'
_chemical_formula_weight         315.37
_chemical_name_systematic
;
Ethyl 2-[1-(3-methylbutyl)-4-phenyl-1<i>H</i>-1,2,3-triazol-5-yl]-2-oxoacetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                98.331(3)
_cell_angle_beta                 94.220(3)
_cell_angle_gamma                95.367(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1710(8)
_cell_length_b                   10.0684(9)
_cell_length_c                   10.6066(10)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.418
_cell_measurement_theta_min      1.948
_cell_volume                     856.23(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11605
_diffrn_reflns_theta_full        28.418
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         1.948
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.180
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.1314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                3196
_reflns_number_total             4189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2593.cif
_cod_data_source_block           I
_cod_database_code               2238859