An oximino tautomer of 1-<i>n</i>-decyl-4-hydroxyimino-3-methyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
Julio Belmar; Claudio Jiménez; Leandro Ortiz; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 62 (2006) o76–o78; doi:10.1107/S0108270105042204

data_2014299
_publ_section_title
;
 An oximino tautomer of
 1-<i>n</i>-decyl-4-hydroxyimino-3-methyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           AV1274
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o76
_journal_page_last               o78
_journal_paper_doi               10.1107/S0108270105042204
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H25 N3 O2'
_chemical_formula_moiety         'C14 H25 N3 O2'
_chemical_formula_sum            'C14 H25 N3 O2'
_chemical_formula_weight         267.37
_chemical_name_systematic
;
1-n-decyl-4-hydroxyimino-3-methyl-1H-pyrazol-5(4H)-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'
_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                 90.461(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.948(4)
_cell_length_b                   8.2512(17)
_cell_length_c                   10.762(2)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      4.12
_cell_volume                     1593.7(6)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0861P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                1831
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1274.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014299
_cod_database_fobs_code          2014299