Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate
Qing-Yun Ren; Hong-Wu He; Yong-Yan Yao; Yu-Cheng Gu; Acta Crystallographica Section E 63 (2007) o4320–o4320; doi:10.1107/S1600536807049616

data_2216129
_publ_section_title
;
 Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate
;
_journal_coeditor_code           SJ2374
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4320
_journal_page_last               o4320
_journal_paper_doi               10.1107/S1600536807049616
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H14 N4 O5'
_chemical_formula_moiety         'C16 H14 N4 O5'
_chemical_formula_sum            'C16 H14 N4 O5'
_chemical_formula_weight         342.31
_chemical_name_systematic
;
Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate
;
_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           SHELXL97
_cell_angle_alpha                69.0120(10)
_cell_angle_beta                 86.3420(10)
_cell_angle_gamma                88.8350(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9831(6)
_cell_length_b                   8.8661(7)
_cell_length_c                   12.2797(10)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.46
_cell_volume                     809.83(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8410
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0992P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                2146
_reflns_number_total             3145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2374.cif
_cod_data_source_block           I
_cod_database_code               2216129
_cod_database_fobs_code          2216129