(1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-2,3-Dimethyloxiran-2-yl]-3,4-bis(4-methoxybenzyloxy)cyclohexanol
Kani, Yoshiyuki; Ohba, Shigeru; Amano, Seiji; Ogawa, Noriko; Ohtsuka, Masami; Chida, Noritaka; Acta Crystallographica Section C 56 (2000) e222–e222; doi:10.1107/S0108270100005606

data_2010962
_publ_section_title
(1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-2,3-Dimethyloxiran-2-yl]-3,4-bis(4-methoxybenzyloxy)cyclohexanol
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e222
_journal_page_last               e222
_journal_paper_doi               10.1107/S0108270100005606
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C26 H34 O6'
_chemical_formula_sum            'C26 H34 O6'
_chemical_formula_weight         442.55
_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                   18.060(3)
_cell_length_b                   23.477(3)
_cell_length_c                   5.736(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2432.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9996
_diffrn_measured_fraction_theta_max .9996
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .21
_refine_diff_density_min         -.19
_refine_ls_abs_structure_details 'see text, no Friedel pairs'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2493
_refine_ls_R_factor_gt           .073
_refine_ls_shift/su_max          .010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05(Fo^2^ + 2Fc^2^)/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .221
_reflns_number_gt                1281
_reflns_number_total             2493
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qa0281.cif
_cod_data_source_block           I
_cod_original_cell_volume        2431.0(10)
_cod_database_code               2010962
_cod_database_fobs_code          2010962