3-[5-(2-Nitrophenyl)furfurylidene]-2,4-pentanedione
Vrábel, V.; Lokaj, J.; Sivý, J.; Ilavský, D; Bartovic, A.; Acta Crystallographica Section C 50 (1994) 1777–1779; doi:10.1107/S0108270193013277

data_2010199
_publ_section_title
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 3-[5-(2-Nitrophenyl)furfurylidene]-2,4-pentanedione
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1777
_journal_page_last               1779
_journal_paper_doi               10.1107/S0108270193013277
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H13 N1 O5'
_chemical_formula_sum            'C16 H13 N O5'
_chemical_formula_weight         299.282
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                67.91(7)
_cell_angle_beta                 81.73(9)
_cell_angle_gamma                74.09(9)
_cell_formula_units_Z            2
_cell_length_a                   8.243(10)
_cell_length_b                   8.717(9)
_cell_length_c                   10.652(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      4
_cell_volume                     681.3(13)
_diffrn_measurement_device       XP21
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3285
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.43(2)
_exptl_crystal_density_method    'flotation in ZnSO~4~ solution'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   0.84
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         1641
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1641
_reflns_number_total             3153
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            ka1054.cif
_cod_data_source_block           ka1054_structure_1_of_1
_cod_original_cell_volume        681.0(10)
_cod_original_formula_sum        'C16 H13 N1 O5'
_cod_database_code               2010199