(<i>E</i>)-1-[4-(Dimethylamino)benzylidene]semicarbazide–acetic acid (1/2)
Liang, Zu-Pei; Li, Jian; Wang, Hong-Liang; Zhang, Yun-Chen; Acta Crystallographica Section E 63 (2007) o2978–o2978; doi:10.1107/S1600536807024956

data_2213802
_publ_section_title
;
 (<i>E</i>)-1-[4-(Dimethylamino)benzylidene]semicarbazide--acetic acid
 (1/2)
;
_journal_coeditor_code           HB2411
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2978
_journal_page_last               o2978
_journal_paper_doi               10.1107/S1600536807024956
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H14 N4 O, 2C2 H4 O2'
_chemical_formula_moiety         'C10 H14 N4 O, 2(C2 H4 O2)'
_chemical_formula_sum            'C14 H22 N4 O5'
_chemical_formula_weight         326.36
_chemical_name_systematic
;
(E)-1-[4-(Dimethylamino)benzylidene]semicarbazide--acetic acid (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.422(17)
_cell_angle_beta                 80.020(4)
_cell_angle_gamma                73.947(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2931(2)
_cell_length_b                   10.7952(8)
_cell_length_c                   12.2472(7)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.92
_cell_volume                     874.49(12)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4441
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3064
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0848P)^2^+0.1483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                1351
_reflns_number_total             3064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2411.cif
_cod_data_source_block           I
_cod_database_code               2213802
_cod_database_fobs_code          2213802