(3<i>S</i>,2'<i>S</i>,5'<i>S</i>,6'<i>R</i>,8'<i>R</i>,10'<i>R</i>)-3-Hydroxy-4-(5'-hydroxy-10'-hydroxymethyl-5'-methyl-1',7',9'-trioxadispiro[5.1.5.2]pentadec-2'-yl)but-1-ene
Tetsuzo Ito; Kuniyo Yamada; Masanobu Midorikawa; Takeshi Noda; Acta Crystallographica Section E 62 (2006) o3968–o3969; doi:10.1107/S1600536806032454

data_2210097
_publ_section_title
(3<i>S</i>,2'<i>S</i>,5'<i>S</i>,6'<i>R</i>,8'<i>R</i>,10'<i>R</i>)-3-Hydroxy-4-(5'-hydroxy-10'-hydroxymethyl-5'-methyl-1',7',9'-trioxadispiro[5.1.5.2]pentadec-2'-yl)but-1-ene
_journal_coeditor_code           BI2053
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3968
_journal_page_last               o3969
_journal_paper_doi               10.1107/S1600536806032454
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H30 O6'
_chemical_formula_moiety         'C18 H30 O6'
_chemical_formula_sum            'C18 H30 O6'
_chemical_formula_weight         342.42
_chemical_name_systematic
;(3S,2'S,5'S,6'R,8'R,10'R)-3-Hydroxy-4-[5'-hydroxy-10'-hydroxymethyl-5'-methyl-
1',7',9'-trioxadispiro[5.1.5.2]pentadec-2'-yl]but-1-ene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.822(5)
_cell_length_b                   16.841(8)
_cell_length_c                   9.117(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.3
_cell_volume                     1815.1(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation and Rigaku, 2002)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  CrystalStructure
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.004
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2380
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -0.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.534
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1690
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^+\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                1690
_reflns_number_total             2377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2053.cif
_cod_data_source_block           I
_cod_database_code               2210097
_cod_database_fobs_code          2210097