(<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-Methylpent-2-enylidene]isonicotinohydrazide
Naveenkumar, H. S.; Sadikun, Amirin; Ibrahim, Pazilah; Loh, Wan-Sin; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o1489–o1490; doi:10.1107/S1600536810019434

data_2226188
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-Methylpent-2-enylidene]isonicotinohydrazide
;
_journal_coeditor_code           IS2553
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1489
_journal_page_last               o1490
_journal_paper_doi               10.1107/S1600536810019434
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H15 N3 O'
_chemical_formula_moiety         'C12 H15 N3 O'
_chemical_formula_sum            'C12 H15 N3 O'
_chemical_formula_weight         217.27
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-Methylpent-2-enylidene]isonicotinohydrazide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 119.825(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.809(4)
_cell_length_b                   8.3459(15)
_cell_length_c                   16.021(3)
_cell_measurement_reflns_used    3734
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.70
_cell_volume                     2297.8(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12644
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1580P)^2^+2.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                2883
_reflns_number_total             3396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2553.cif
_cod_data_source_block           I
_cod_original_cell_volume        2297.7(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2226188
_cod_database_fobs_code          2226188