Relative and absolute stereochemistry of quinadoline B, an inhibitor of lipid droplet synthesis in macrophages.
Koyama, Nobuhiro; Inoue, Yusuke; Sekine, Masae; Hayakawa, Yoichi; Homma, Hiroshi; Omura, Satoshi; Tomoda, Hiroshi; Organic letters 10 (2008) 5273–5276; doi:10.1021/ol802089p

data_1504940
_publ_section_title
;
 Relative and absolute stereochemistry of quinadoline B, an inhibitor of
 lipid droplet synthesis in macrophages.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5273
_journal_page_last               5276
_journal_paper_doi               10.1021/ol802089p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C25 H21 N5 O3'
_chemical_formula_weight         439.47
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.885(9)
_cell_length_b                   20.252(6)
_cell_length_c                   10.995(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      25.4
_cell_volume                     2646(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_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_measured_fraction_theta_full 0.2723
_diffrn_measured_fraction_theta_max 0.2723
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2878
_diffrn_reflns_theta_full        72.69
_diffrn_reflns_theta_max         72.69
_diffrn_standards_decay_%        0.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.8(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2311
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00276|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                1228
_reflns_number_total             953
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol802089p_si_002.cif
_cod_data_source_block           st-b
_cod_original_sg_symbol_H-M      'P 21 21 2    '
_cod_original_formula_sum        'C25 H21 N5 O3 '
_cod_database_code               1504940