Ethyl 4-amino-5-cyano-6-[(2-hydroxyethyl)amino]-2-methylnicotinate
Qing-Yun Ren; Hong-Wu He; Chuan-Fei Jin; Yu-Cheng Gu; Acta Crystallographica Section E 63 (2007) o4015–o4015; doi:10.1107/S1600536807043383

data_2215437
_publ_section_title
;
 Ethyl 4-amino-5-cyano-6-[(2-hydroxyethyl)amino]-2-methylnicotinate
;
_journal_coeditor_code           CV2296
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4015
_journal_page_last               o4015
_journal_paper_doi               10.1107/S1600536807043383
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H16 N4 O3'
_chemical_formula_moiety         'C12 H16 N4 O3'
_chemical_formula_sum            'C12 H16 N4 O3'
_chemical_formula_weight         264.29
_chemical_name_systematic
;
Ethyl 4-amino-5-cyano-6-[(2-hydroxyethyl)amino]-2-methylnicotinate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.720(2)
_cell_angle_beta                 77.381(2)
_cell_angle_gamma                64.657(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8350(7)
_cell_length_b                   9.1368(9)
_cell_length_c                   10.3272(10)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      3.24
_cell_volume                     648.97(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4521
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                1991
_reflns_number_total             2767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215437
_cod_database_fobs_code          2215437