Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
Wen, Gao-Ju; Wang, Ming-Xin; Gu, Lian-Shuai; IUCrData 2 (2017) x161941–; doi:10.1107/S2414314616019416

data_1545499
_publ_section_title
;
 Ethyl
 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
;
_journal_coeditor_code           XU4015
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x161941
_journal_paper_doi               10.1107/S2414314616019416
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H22 N4 O3'
_chemical_formula_moiety         'C18 H22 N4 O3'
_chemical_formula_sum            'C18 H22 N4 O3'
_chemical_formula_weight         342.39
_chemical_name_systematic
;
Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.95(3)
_cell_angle_beta                 97.94(3)
_cell_angle_gamma                97.51(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3380(17)
_cell_length_b                   10.435(2)
_cell_length_c                   10.885(2)
_cell_measurement_reflns_used    445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.825
_cell_measurement_theta_min      2.409
_cell_volume                     901.2(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3550
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_min         1.949
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                1996
_reflns_number_total             3305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1545499
_cod_database_fobs_code          1545499
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              96702
_shelx_res_checksum              20998
_shelxl_version_number           2.014