Reactions of π-electron rich 1,2,4-triazines with organolithium nucleophiles
Joanna Szczepkowska-Sztolcman; Andrzej Katrusiak; Hanna Wójtowicz-Rajchel; Krzysztof Golankiewicz; J. Chem. Soc., Perkin Trans. 1  (2002) 2549–2553; doi:10.1039/b205058g

data_7204468
_publ_section_title
;
 Reactions of \p-electron rich 1,2,4-triazines with organolithium
 nucleophiles
;
_journal_issue                   22
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              2549
_journal_page_last               2553
_journal_paper_doi               10.1039/b205058g
_journal_year                    2002
_chemical_formula_sum            'C9 H7 N3 O'
_chemical_formula_weight         173.18
_chemical_name_systematic
; 
5-phenyl-1,2,4-triazin-3-one 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.708(3)
_cell_length_b                   6.9640(10)
_cell_length_c                   12.305(2)
_cell_measurement_temperature    90(1)
_cell_volume                     1581.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_device_type  'kuma km4 ccd'
_diffrn_measurement_method       'omega scan'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2675
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.470
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1059
_reflns_number_total             1579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205058g.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        1581.0(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204468