Ethyl (<i>E</i>)-2-(1<i>H</i>-benzotriazol-1-yl)-3-(<i>N</i>-benzylamino)but-2-enoate
Guo-Bin Zhou; Peng-Fei Zhang; Zhen-Chu Chen; Yuan-Jiang Pan; Acta Crystallographica Section E 60 (2004) o1021–o1022; doi:10.1107/S1600536804011250

data_2203786
_publ_section_title
;Ethyl
 (<i>E</i>)-2-(1<i>H</i>-benzotriazol-1-yl)-3-(<i>N</i>-benzylamino)but-2-enoate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1021
_journal_page_last               o1022
_journal_paper_doi               10.1107/S1600536804011250
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H20 N4 O2'
_chemical_formula_moiety         'C19 H20 N4 O2'
_chemical_formula_sum            'C19 H20 N4 O2'
_chemical_formula_weight         336.39
_chemical_name_systematic
;
(E)-1-[1-ethoxycarbonyl-2(N-benzylamino)-1-propenyl]benzotriazole.
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 109.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.071(3)
_cell_length_b                   8.3600(10)
_cell_length_c                   17.418(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      19.39
_cell_volume                     1799.5(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'PROCESS in TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  'FINISH in TEXSAN'
_computing_structure_refinement  'LS in TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5027
_diffrn_standards_decay_%        -0.74
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             712.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.1496
_refine_diff_density_min         -0.1548
_refine_ls_extinction_coef       35.72402
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2395
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0510
_reflns_number_gt                3791
_reflns_number_total             3976
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            na6321.cif
_cod_data_source_block           I
_cod_original_cell_volume        1799.7(7)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2203786
_cod_database_fobs_code          2203786