2-{<i>N</i>'-[3-(Dimethylammonio)propyl]oxamido}benzoate
Han, Ya-Ting; Li, Yan-Tuan; Wu, Zhi-Yong; Sun, Wei; Zhu, Chun-Yuan; Acta Crystallographica Section E 63 (2007) o3945–o3945; doi:10.1107/S1600536807040676

data_2215699
_publ_section_title
;
 2-{<i>N</i>'-[3-(Dimethylammonio)propyl]oxamido}benzoate
;
_journal_coeditor_code           XU2306
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3945
_journal_page_last               o3945
_journal_paper_doi               10.1107/S1600536807040676
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H19 N3 O4'
_chemical_formula_moiety         'C14 H19 N3 O4'
_chemical_formula_sum            'C14 H19 N3 O4'
_chemical_formula_weight         293.32
_chemical_name_systematic
;
2-{N'-[3-(Dimethylammonio)propyl]oxamido}benzoate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.193(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.780(5)
_cell_length_b                   8.762(3)
_cell_length_c                   11.576(4)
_cell_measurement_reflns_used    1356
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.4
_cell_volume                     1453.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
CAMERON (Watkin <i>et al.</i>, 1993)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX 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  0.059
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7492
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.4
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.051
_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^)+(0.0558P)^2^+0.0967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                1374
_reflns_number_total             2628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2306.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215699
_cod_database_fobs_code          2215699