Synthesis and inclusion properties of a novel macrocyclic hexaketone monohydrate with a hemiacetal structure
Ohkoshi, Masanori; Horino, Takeru; Yoshida, Masato; Iyoda, Masahiko; Chemical Communications (Cambridge, United Kingdom)  (2003) 2586–2587; doi:10.1039/b308167b

data_7104851
_publ_section_title
;
 Synthesis and inclusion properties of a novel macrocyclic hexaketone
 monohydrate with a hemiacetal structure
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2586
_journal_page_last               2587
_journal_paper_doi               10.1039/b308167b
_journal_year                    2003
_chemical_formula_sum            'C25 H18 O8'
_chemical_formula_weight         446.41
_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
_cell_angle_beta                 131.58(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.486(7)
_cell_length_b                   19.08(1)
_cell_length_c                   13.742(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.8
_cell_volume                     4018(3)
_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 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4887
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_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          0.100
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_number_parameters     311
_refine_ls_number_reflns         1850
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0061
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                1850
_reflns_number_total             4616
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b308167b.txt
_cod_data_source_block           KOSHIKOSHIMAX
_cod_original_formula_sum        'C25 H18 O8 '
_cod_database_code               7104851