Crystal structure of 8-eth-oxy-3-(4-nitro-phen-yl)-2H-chromen-2-one.
Walki, Shashikanth; Naveen, S.; Kenchanna, S.; Mahadevan, K. M.; Kumara, M. N.; Lokanath, N. K.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o860–1; doi:10.1107/S2056989015019325

data_2311319
_publ_section_title
;
 Crystal structure of 8-eth-oxy-3-(4-nitro-phen-yl)-2H-chromen-2-one.
;
_journal_coeditor_code           SU5224
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o860
_journal_page_last               1
_journal_paper_doi               10.1107/S2056989015019325
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H13 N O5'
_chemical_formula_moiety         'C17 H13 N O5'
_chemical_formula_sum            'C17 H13 N O5'
_chemical_formula_weight         311.28
_chemical_name_systematic
;
8-Ethoxy-3-(4-nitrophenyl)-2<i>H</i>-chromen-2-one
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8118(9)
_cell_length_b                   13.6726(18)
_cell_length_c                   15.909(2)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.10
_cell_measurement_theta_min      5.56
_cell_volume                     1481.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6729
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.10
_diffrn_reflns_theta_max         64.10
_diffrn_reflns_theta_min         5.56
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details
;
957 Friedel pairs; Flack (1983)
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0100(19)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                2225
_reflns_number_total             2371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5224sup1.cif
_cod_data_source_block           I
_cod_database_code               2311319