Synthesis and characterization of 1,8-naphthalimide with [6]helicene skeleton.
Kogiso, Toshitaka; Yamamoto, Kosuke; Suemune, Hiroshi; Usui, Kazuteru; Organic & biomolecular chemistry 10 (2012) 2934–2936; doi:10.1039/c2ob25223f

data_7152297
_publ_section_title
;
 Synthesis and characterization of 1,8-naphthalimide with [6]helicene
 skeleton.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2934
_journal_page_last               2936
_journal_paper_doi               10.1039/c2ob25223f
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C37 H30 Br N O3'
_chemical_formula_weight         616.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           'APEX2 v2009.11-0'
_cell_angle_alpha                73.7160(10)
_cell_angle_beta                 67.7270(10)
_cell_angle_gamma                83.6170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9353(15)
_cell_length_b                   12.0352(17)
_cell_length_c                   12.4875(17)
_cell_measurement_temperature    296.(2)
_cell_volume                     1459.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+1.5551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                6298
_reflns_number_total             6761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25223f.txt
_cod_data_source_block           I
_cod_database_code               7152297