Crystal structure of (<i>E</i>)-9-(4-nitrobenzylidene)-8,9-dihydropyrido[2,3-<i>d</i>]pyrrolo[1,2-<i>a</i>]pyrimidin-5(7<i>H</i>)-one
Khodjaniyazov, Khamid U.; Ashurov, Jamshid M.; Acta Crystallographica Section E 72 (2016) 452–455; doi:10.1107/S2056989016003583

data_2241591
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-9-(4-nitrobenzylidene)-8,9-dihydropyrido[2,3-<i>d</i>]pyrrolo[1,2-<i>a</i>]pyrimidin-5(7<i>H</i>)-one
;
_journal_coeditor_code           SU5283
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              452
_journal_page_last               455
_journal_paper_doi               10.1107/S2056989016003583
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C17 H12 N4 O3'
_chemical_formula_moiety         'C17 H12 N4 O3'
_chemical_formula_sum            'C17 H12 N4 O3'
_chemical_formula_weight         320.31
_chemical_name_systematic
(<i>E</i>)-9-(4-Nitrobenzylidene)-8,9-dihydropyrido[2,3-<i>d</i>]pyrrolo[1,2-<i>a</i>]pyrimidin-5(7<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.360(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1755(3)
_cell_length_b                   11.5855(3)
_cell_length_c                   17.2515(5)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6200
_cell_measurement_theta_min      4.5760
_cell_volume                     1434.12(8)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10375
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.026
_diffrn_reflns_theta_min         4.597
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                2194
_reflns_number_total             2965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5283sup1.cif
_cod_data_source_block           I
_cod_database_code               2241591
_cod_database_fobs_code          2241591
_shelx_hkl_checksum              51165
_shelx_res_checksum              5801