(4-Fluorophenyl)[6-(2-furyl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl]methanone
Yaqub, Muhammad; Shafiq, Zahid; Qureshi, Ashfaq M.; Najam-ul-Haq, Muhammad; Acta Crystallographica Section E 65 (2009) o1869–; doi:10.1107/S1600536809026373

data_2222835
_publ_section_title
(4-Fluorophenyl)[6-(2-furyl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-9-yl]methanone
_journal_coeditor_code           PV2155
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1869
_journal_paper_doi               10.1107/S1600536809026373
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H18 F N3 O4'
_chemical_formula_moiety         'C19 H18 F N3 O4'
_chemical_formula_sum            'C19 H18 F N3 O4'
_chemical_formula_weight         371.36
_chemical_name_systematic
;
(4-Fluorophenyl)[6-(2-furyl)-7-nitro-2,3,4,6,7,8-hexahydro-1<i>H</i>-
pyrido[1,2-<i>a</i>]pyrimidin-9-yl]methanone
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.375(3)
_cell_length_b                   7.0706(14)
_cell_length_c                   15.255(3)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.65
_cell_volume                     1658.4(6)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                1657
_reflns_number_total             1943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2155.cif
_cod_data_source_block           I
_cod_original_cell_volume        1658.3(6)
_cod_database_code               2222835
_cod_database_fobs_code          2222835