3-[5-(3-Nitrophenyl)furfurylidene]-2,4-pentanedione, C~16~H~13~NO~5~
Lokaj, J.; Vrábel, V.; Sivý, J.; Ilavský, D.; Koreňová, A.; Acta Crystallographica Section C 50 (1994) 1312–1314; doi:10.1107/S0108270194000594

data_2010002
_publ_section_title
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 3-[5-(3-Nitrophenyl)furfurylidene]-2,4-pentanedione, C~16~H~13~NO~5~
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1312
_journal_page_last               1314
_journal_paper_doi               10.1107/S0108270194000594
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H13 N O5'
_chemical_formula_weight         299.282
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 117.74(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.023(6)
_cell_length_b                   10.393(4)
_cell_length_c                   19.092(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     1409.0(17)
_diffrn_measurement_device       XP2~1~
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3325
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0992
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      1.39(3)
_exptl_crystal_density_method    'flotation in ZnSO~4~ solution'
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         701
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          701
_reflns_number_total             3172
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            vs1007.cif
_cod_data_source_block           vs1007_structure_1_of_1
_cod_original_cell_volume        1409(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H13 N1 O5'
_cod_database_code               2010002