Synthesis and DNA binding properties of novel benzo[b]isoquino[2,3-h]-naphthyridines.
Koepler, Oliver; Mazzini, Stefania; Bellucci, Maria Cristina; Mondelli, Rosanna; Baro, Angelika; Laschat, Sabine; Hotfilder, Marc; Viseur, Christophle; Frey, Wolfgang; Organic & biomolecular chemistry 3 (2005) 2848–2858; doi:10.1039/b503281d

data_7150157
_publ_section_title
;
 Synthesis and DNA binding properties of novel
 benzo[b]isoquino[2,3-h]-naphthyridines.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2848
_journal_page_last               2858
_journal_paper_doi               10.1039/b503281d
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C25 H30 N2 O2'
_chemical_formula_weight         390.51
_chemical_name_common
;
(8a R,14a R,14b S)-11-(Carboxyethyl)-9,9-dimethyl-5,7,8,8a,9,9a,14a,15-
octa-hydro-14H-benzo[g]quinolino-[2,3-a]quinolidine
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.853(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.525(5)
_cell_length_b                   8.188(2)
_cell_length_c                   26.609(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     4767.2(18)
_computing_cell_refinement       'Siemens P3/PC Data Collection System'
_computing_data_collection       'Siemens P3/PC Data Collection System'
_computing_data_reduction        'SHELXTL plus XDISK'
_computing_molecular_graphics    'SHELXTL - XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nicolet P3'
_diffrn_measurement_method       Wyckoff-Scan
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5982
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.0032(6)
_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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                3306
_reflns_number_total             5841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503281d.txt
_cod_data_source_block           s1029rm
_cod_original_cell_volume        4767.1(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7150157