Electronic and Cytotoxic Properties of 2-Amino-naphtho[2,3-b]furan-4,9-diones
Sandra Jiménez-Alonso; Judith Guasch; Ana Estévez-Braun; Imma Ratera; Jaume Veciana; Angel G. Ravelo; Journal of Organic Chemistry 76 (2011) 1634–1643; doi:10.1021/jo102233j

data_4026100
_publ_contact_author_address
;Instituto Universitario de Bio-Organica Antonio Gonzalez. 
Universidad de La Laguna-ICIC. Tenerife, Spain.
;
_publ_contact_author_email       aestebra@ull.es
_publ_contact_author_name        'Ana Estevez-Braun'
_publ_contact_author_phone       0034(922)318571
_publ_section_title
;
 Electronic and Cytotoxic Properties of
 2-Amino-naphtho[2,3-b]furan-4,9-diones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1634
_journal_page_last               1643
_journal_paper_doi               10.1021/jo102233j
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C18 H19 N O3'
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.21(3)
_cell_length_b                   9.45(2)
_cell_length_c                   14.77(3)
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.62
_cell_volume                     1702(6)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega 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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23114
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.973052
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2.1 2001 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                1450
_reflns_number_total             4131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo102233j_si_001.cif
_cod_data_source_block           jg561
_cod_original_cell_volume        1701(7)
_cod_database_code               4026100