Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]quinoline-5-carboxylate
Yapo, Yapi Marcellin; Konan, Kouakou Michel; Adjou, Ané; Timotou, Adéyolé; Tenon, Jules A.; Acta Crystallographica Section E 66 (2010) o1735–; doi:10.1107/S160053681002283X

data_2226364
_publ_section_title
;
 Ethyl
 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]quinoline-5-carboxylate
;
_journal_coeditor_code           BQ2218
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1735
_journal_paper_doi               10.1107/S160053681002283X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H19 N3 O4'
_chemical_formula_moiety         'C17 H19 N3 O4'
_chemical_formula_sum            'C17 H19 N3 O4'
_chemical_formula_weight         329.36
_chemical_melting_point          424
_chemical_name_systematic
;
Ethyl 5-cyano-8-nitro-2,3,4,4a,5,6-hexahydro-
1<i>H-</i>pyrido[1,2-<i>a</i>]quinoline-5-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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                88.246(4)
_cell_angle_beta                 75.089(2)
_cell_angle_gamma                83.289(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8257(4)
_cell_length_b                   9.2256(5)
_cell_length_c                   10.5011(6)
_cell_measurement_reflns_used    10064
_cell_measurement_temperature    223
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     820.57(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10064
_diffrn_reflns_theta_full        27.027
_diffrn_reflns_theta_max         29.061
_diffrn_reflns_theta_min         2.007
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.000163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + (0.02P)^2^ + 0.50P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1236
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2794
_reflns_number_total             4189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2218.cif
_cod_data_source_block           I
_cod_database_code               2226364
_cod_database_fobs_code          2226364