The First Total Synthesis of Nakadomarin A
Toshiaki Nagata; Masako Nakagawa; Atsushi Nishida; Journal of the American Chemical Society 125 (2003) 7484–7485; doi:10.1021/ja034464j

data_4113831
_publ_section_title
;
 The First Total Synthesis of Nakadomarin A
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7484
_journal_page_last               7485
_journal_paper_doi               10.1021/ja034464j
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C36 H43 N3 O7 S'
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_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.612(2)
_cell_length_b                   15.229(3)
_cell_length_c                   20.949(4)
_cell_measurement_temperature    299.2
_cell_volume                     3385.6(11)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9333
_diffrn_measured_fraction_theta_max 0.9333
_diffrn_measurement_device_type  'Bulker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     426
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_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          1.0370
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                2290
_reflns_number_total             4450
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja034464jsi20030212_095126_1.cif
_cod_data_source_block           JA034464[(R)11][cinchonine]
_cod_original_cell_volume        3385(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H43 N3 O7 S '
_cod_database_code               4113831