2-(Benzotriazol-1-ylmethyl)-1-phenyl-3-pyrazolidinone: two weak hydrogen bonds combine to form molecular ladders
Low, John Nicolson; Quesada, A.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Abonia, Rodrigo; Meier, Herbert; Acta Crystallographica Section E 59 (2003) o66–o69; doi:10.1107/S1600536802022948

data_2202050
_publ_section_title
;
 2-(Benzotriazol-1-ylmethyl)-1-phenyl-3-pyrazolidinone: two weak
 hydrogen bonds combine to form molecular ladders
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o66
_journal_page_last               o69
_journal_paper_doi               10.1107/S1600536802022948
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H15 N5 O'
_chemical_formula_moiety         'C16 H15 N5 O'
_chemical_formula_sum            'C16 H15 N5 O'
_chemical_formula_weight         293.33
_chemical_name_systematic
;
2-(Benzotriazol-1-ylmethyl)-1-phenyl-3-pyrazolidinone
;
_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                92.7780(10)
_cell_angle_beta                 94.3820(10)
_cell_angle_gamma                95.039(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4009(2)
_cell_length_b                   8.3596(3)
_cell_length_c                   13.2794(5)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.97
_cell_volume                     704.66(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2002)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9646
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.1652P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2538
_reflns_number_total             3036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6191.cif
_cod_data_source_block           I
_cod_database_code               2202050
_cod_database_fobs_code          2202050