(<i>Z</i>)-3-(1-Hydroxy-3-oxobut-1-enyl)-6-nitro-2<i>H</i>-chromen-2-one
Topno, Nishith Saurav; Tangeti, Venkataswamy; Rao, H. Surya Prakash; Krishna, R.; Acta Crystallographica Section E 69 (2013) o284–; doi:10.1107/S1600536812051872

data_2237396
_publ_section_title
;
 (<i>Z</i>)-3-(1-Hydroxy-3-oxobut-1-enyl)-6-nitro-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           SJ5289
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o284
_journal_paper_doi               10.1107/S1600536812051872
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H9 N O6'
_chemical_formula_moiety         'C13 H9 N O6'
_chemical_formula_sum            'C13 H9 N O6'
_chemical_formula_weight         275.21
_chemical_name_systematic
;
(<i>Z</i>)-3-(1-Hydroxy-3-oxobut-1-enyl)-6-nitro-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.202(17)
_cell_angle_beta                 77.346(15)
_cell_angle_gamma                89.278(17)
_cell_formula_units_Z            2
_cell_length_a                   7.4591(13)
_cell_length_b                   8.2178(19)
_cell_length_c                   10.0087(18)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1142
_cell_measurement_theta_min      3.1006
_cell_volume                     596.5(2)
_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    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0479
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                1395
_reflns_number_total             2093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5289.cif
_cod_data_source_block           I
_cod_database_code               2237396
_cod_database_fobs_code          2237396