Neoirietriol
Takahashi, Hiroki; Takahashi, Yoshinori; Suzuki, Minoru; Abe, Tsuyoshi; Masuda, Michio; Acta Crystallographica Section E 66 (2010) o1795–; doi:10.1107/S1600536810022336

data_2226439
_publ_section_title
;
 Neoirietriol
;
_journal_coeditor_code           FJ2316
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1795
_journal_paper_doi               10.1107/S1600536810022336
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H34 Br2 O3'
_chemical_formula_moiety         'C20 H34 Br2 O3'
_chemical_formula_sum            'C20 H34 Br2 O3'
_chemical_formula_weight         482.29
_chemical_name_common
;
Neoirietriol
;
_chemical_name_systematic
;
(1<i>R</i>,4<i>S</i>,4a<i>S</i>,7<i>R</i>,8a<i>R</i>)-4-bromo-7-
[(1<i>S</i>,3<i>R</i>)-3-bromo-1,2,2-trimethylcyclopentyl]-1,4a-
dimethyldecahydronaphthalene-1,7,8a-triol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.9780(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.5026(2)
_cell_length_b                   11.3985(3)
_cell_length_c                   12.1498(5)
_cell_measurement_reflns_used    1225
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      1.79
_cell_volume                     1035.11(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku, 2007)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43586
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_exptl_absorpt_coefficient_mu    3.943
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     227
_refine_ls_number_reflns         6129
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.0272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                4774
_reflns_number_total             6129
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            fj2316.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226439
_cod_database_fobs_code          2226439