4-Hydroxy-3-methoxybenzaldehyde (pyrazin-2-yl)hydrazone
Chang-Ying Liu; Jing Hu; Yan-Qiao Zhang; Zhi-Chen Zhu; Ming-Jie Zhang; Acta Crystallographica Section E 63 (2007) o2888–o2888; doi:10.1107/S1600536807022039

data_2213823
_publ_section_title
;
 4-Hydroxy-3-methoxybenzaldehyde (pyrazin-2-yl)hydrazone
;
_journal_coeditor_code           HK2234
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2888
_journal_page_last               o2888
_journal_paper_doi               10.1107/S1600536807022039
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H12 N4 O2'
_chemical_formula_moiety         'C12 H12 N4 O2'
_chemical_formula_sum            'C12 H12 N4 O2'
_chemical_formula_weight         244.26
_chemical_melting_point          196
_chemical_name_systematic
;
4-Hydroxy-3-methoxybenzaldehyde (pyrazin-2-yl)hydrazone
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.783(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   43.862(6)
_cell_length_b                   7.9026(11)
_cell_length_c                   13.4958(19)
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.79
_cell_volume                     4672.4(11)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12989
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0417
_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^)+(0.056P)^2^+1.0712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                2870
_reflns_number_total             4741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2234.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213823
_cod_database_fobs_code          2213823