Synthesis and Chiroptical Properties of a Ring-Fused BODIPY with a Skewed Chiral π Skeleton.
Gobo, Yuki; Yamamura, Masaki; Nakamura, Takashi; Nabeshima, Tatsuya; Organic letters 18 (2016) 2719–2721; doi:10.1021/acs.orglett.6b01237

data_1555580
_publ_section_title
;
 Synthesis and Chiroptical Properties of a Ring-Fused BODIPY with a Skewed
 Chiral \p Skeleton.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2719
_journal_page_last               2721
_journal_paper_doi               10.1021/acs.orglett.6b01237
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C48 H41 B F2 N2 O4'
_chemical_formula_weight         758.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.702(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.489(4)
_cell_length_b                   25.410(5)
_cell_length_c                   16.809(4)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      2.47
_cell_volume                     8179(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0373
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44898
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5762
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+3.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7911
_reflns_number_total             10209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01237_si_003.cif
_cod_data_source_block           gobo2741_0m_sqd
_cod_original_cell_volume        8180(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1555580
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-3
_shelx_res_checksum              4234
_shelx_hkl_checksum              87906