3-Méthyl-1-(pyridin-2-yl)-4-(1-pyridin-2-yl-3-méthyl-1<i>H</i>-pyrazol-5-yl)-2<i>H</i>-3-pyrazolin-5(1<i>H</i>)-one
Djerrari, B.; Essassi, E. M.; Fifani, J.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o1126–o1127; doi:10.1107/S1600536801018062

data_2200681
_publ_section_title
3-M\'ethyl-1-(pyridin-2-yl)-4-(1-pyridin-2-yl-3-m\'ethyl-1<i>H</i>-pyrazol-5-yl)-2<i>H</i>-3-pyrazolin-5(1<i>H</i>)-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1126
_journal_page_last               o1127
_journal_paper_doi               10.1107/S1600536801018062
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H16 N6 O'
_chemical_formula_moiety         'C18 H16 N6 O'
_chemical_formula_sum            'C18 H16 N6 O'
_chemical_formula_weight         332.37
_chemical_name_systematic
;
1-(Pyridin-2-yl)-3-m\'ethyl-4-(1-pyridin-2-yl-3-m\'ethyl-1H-pyrazol-5-yl)
-2H-3-pyrazoline-5(1H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.681(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.297(2)
_cell_length_b                   7.7645(9)
_cell_length_c                   11.9280(8)
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1
_cell_volume                     1653.2(3)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .944
_diffrn_measured_fraction_theta_max .944
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10014
_diffrn_reflns_theta_max         26.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .243
_refine_diff_density_min         -.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          .0718
_refine_ls_R_factor_gt           .0557
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.5981P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1268
_reflns_number_gt                2463
_reflns_number_total             3198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200681
_cod_database_fobs_code          2200681