1-Picolinoyl-3-[(2-pyridyl)(2,2,2-trifluoroacetamido)methyl]urea
Wang, Yu-Zhou; Gao, Meng; Cao, Li-Ping; Xi, Hai-Ling; Wang, Zhi-Guo; Acta Crystallographica Section E 63 (2007) o377–o378; doi:10.1107/S1600536806054109

data_2211722
_publ_section_title
;
 1-Picolinoyl-3-[(2-pyridyl)(2,2,2-trifluoroacetamido)methyl]urea
;
_journal_coeditor_code           BH2069
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o377
_journal_page_last               o378
_journal_paper_doi               10.1107/S1600536806054109
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H12 F3 N5 O3'
_chemical_formula_moiety         'C15 H12 F3 N5 O3'
_chemical_formula_sum            'C15 H12 F3 N5 O3'
_chemical_formula_weight         367.30
_chemical_name_systematic
;
1-Picolinoyl-3-[(2-pyridyl)(2,2,2-trifluoroacetamido)methyl]urea
;
_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           SHELXL97
_cell_angle_alpha                85.969(4)
_cell_angle_beta                 79.721(4)
_cell_angle_gamma                86.585(4)
_cell_formula_units_Z            2
_cell_length_a                   4.9095(12)
_cell_length_b                   12.754(3)
_cell_length_c                   13.072(3)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.32
_cell_volume                     802.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 4 K CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0912P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                1725
_reflns_number_total             2775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2069.cif
_cod_data_source_block           II
_cod_original_cell_volume        802.4(3)
_cod_database_code               2211722
_cod_database_fobs_code          2211722