Symmetry-driven synthesis of 9-demethyl-10,15-dideoxyryanodol
Urabe, Daisuke; Nagatomo, Masanori; Hagiwara, Koji; Masuda, Kengo; Inoue, Masayuki; Chemical Science 4 (2013) 1615–; doi:10.1039/c3sc00023k

data_1514474
_publ_section_title
;
 Symmetry-driven synthesis of 9-demethyl-10,15-dideoxyryanodol
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1615
_journal_paper_doi               10.1039/c3sc00023k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C15 H18 O6 '
_chemical_formula_sum            'C15 H18 O6'
_chemical_formula_weight         294.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.268(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.7664(10)
_cell_length_b                   9.3670(7)
_cell_length_c                   10.8858(8)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1385.40(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9558
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1578
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0074Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                1470
_reflns_number_total             1578
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3sc00023k.txt
_cod_data_source_block           '__a'
_cod_original_formula_sum        'C15 H18 O6 '
_cod_database_code               1514474