Ethyl 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate
Shishkina, Svetlana V.; Shishkin, Oleg V.; Ukrainets, Igor V.; Bereznyakova, Natalya L.; Acta Crystallographica Section E 62 (2006) o5386–o5387; doi:10.1107/S1600536806045223

data_2211689
_publ_section_title
;Ethyl
 4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate
;
_journal_coeditor_code           YA2028
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5386
_journal_page_last               o5387
_journal_paper_doi               10.1107/S1600536806045223
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H19 N3 O4'
_chemical_formula_moiety         'C18 H19 N3 O4'
_chemical_formula_sum            'C18 H19 N3 O4'
_chemical_formula_weight         341.36
_chemical_name_systematic
;Ethyl
4-(2-amino-1-cyano-2-oxoethyl)-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxylate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.092(15)
_cell_angle_beta                 94.213(16)
_cell_angle_gamma                104.475(15)
_cell_formula_units_Z            2
_cell_length_a                   8.2279(15)
_cell_length_b                   10.555(2)
_cell_length_c                   11.701(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      8
_cell_volume                     863.8(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \w--2\q
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3365
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.056
_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^)+(0.094P)^2^+0.213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.147
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                2139
_reflns_number_total             3132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2028.cif
_cod_data_source_block           2
_cod_database_code               2211689
_cod_database_fobs_code          2211689