4-Methoxybenzaldehyde 2-methylpropanoylhydrazone
Huan-Mei Guo; Acta Crystallographica Section E 63 (2007) o3786–o3786; doi:10.1107/S1600536807038913

data_2214944
_publ_section_title
;
 4-Methoxybenzaldehyde 2-methylpropanoylhydrazone
;
_journal_coeditor_code           AT2366
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3786
_journal_page_last               o3786
_journal_paper_doi               10.1107/S1600536807038913
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H18 N2 O3 , H2 O'
_chemical_formula_moiety         'C12 H18 N2 O3 , H2 O'
_chemical_formula_sum            'C12 H18 N2 O3'
_chemical_formula_weight         238.28
_chemical_name_systematic
;
4-Methoxybenzaldehyde 2-methylpropanoylhydrazone
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.636(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.184(3)
_cell_length_b                   12.732(3)
_cell_length_c                   10.634(3)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      1.97
_cell_volume                     1397.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7894
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0667P)^2^+0.0773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1213
_reflns_number_total             2852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2366.cif
_cod_data_source_block           I
_cod_original_cell_volume        1397.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214944
_cod_database_fobs_code          2214944