Total Syntheses of Lyconadins A-C
Takuya Nishimura; Aditya K. Unni; Satoshi Yokoshima; Tohru Fukuyama; Journal of the American Chemical Society 135 (2013) 3243–3247; doi:10.1021/ja312065m

data_4119394
_publ_section_title
;
 Total Syntheses of Lyconadins A-C
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3243
_journal_page_last               3247
_journal_paper_doi               10.1021/ja312065m
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C19 H29 Br2 N O2 '
_chemical_formula_sum            'C19 H29 Br2 N O2'
_chemical_formula_weight         463.25
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.0399(3)
_cell_length_b                   10.5694(3)
_cell_length_c                   27.6019(9)
_cell_measurement_reflns_used    14879
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.2
_cell_volume                     2053.79(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22482
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_exptl_absorpt_coefficient_mu    5.089
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.25
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1548 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       74(11)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3732
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 0.3150\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3254
_reflns_number_total             3732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja312065m_si_002.cif
_cod_data_source_block           '_TN07256'
_cod_original_formula_sum        'C19 H29 Br2 N O2 '
_cod_database_code               4119394