Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues
Hiroki Oguri; Takahisa Hiruma; Yutaka Yamagishi; Hideaki Oikawa; Aki Ishiyama; Kazuhiko Otoguro; Haruki Yamada; Satoshi Ōmura; Journal of the American Chemical Society 133 (2011) 7096–7105; doi:10.1021/ja200374q

data_4106104
_publ_section_title
;
 Generation of Anti-trypanosomal Agents through Concise Synthesis and
 Structural Diversification of Sesquiterpene Analogues
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7096
_journal_page_last               7105
_journal_paper_doi               10.1021/ja200374q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C15 H19 N O3 '
_chemical_formula_sum            'C15 H19 N O3'
_chemical_formula_weight         261.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 111.621(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   8.848(4)
_cell_length_b                   13.727(5)
_cell_length_c                   11.346(5)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.9
_cell_volume                     1281.1(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9789
_diffrn_measured_fraction_theta_max 0.9789
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12013
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2877
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                2471
_reflns_number_total             2883
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja200374q_si_002.cif
_cod_data_source_block           '_060721s'
_cod_original_formula_sum        'C15 H19 N O3 '
_cod_database_code               4106104