[6-(Furan-2-yl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl](phenyl)methanone
Zhang, Wen-Feng; Xia, Jian-Hui; Xu, Zhao-Hui; Wang, Li-Ben; Yu, Chu-Yi; Acta Crystallographica Section E 69 (2013) o986–; doi:10.1107/S160053681301386X

data_2237983
_publ_section_title
;
 [6-(Furan-2-yl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl](phenyl)methanone
;
_journal_coeditor_code           PV2626
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o986
_journal_paper_doi               10.1107/S160053681301386X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H19 N3 O4'
_chemical_formula_moiety         'C19 H19 N3 O4'
_chemical_formula_sum            'C19 H19 N3 O4'
_chemical_formula_weight         353.37
_chemical_name_systematic
'[6-(Furan-2-yl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl](phenyl)methanone'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.506(3)
_cell_length_b                   17.675(4)
_cell_length_c                   14.755(3)
_cell_measurement_reflns_used    55355
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     3400.4(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0698P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4405
_reflns_number_total             5990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2626.cif
_cod_data_source_block           I
_cod_original_cell_volume        3400.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237983
_cod_database_fobs_code          2237983