Chiral Helicenoid Diarylethene with Large Change in Specific Optical Rotation by Photochromism
Tomoyuki Okuyama; Yutaka Tani; Kentaro Miyake; Yasushi Yokoyama; Journal of Organic Chemistry 72 (2007) 1634–1638; doi:10.1021/jo0620213

data_4022653
_publ_contact_author_address
;
    Graduate School of Engineering, Yokohama National University, 
79-5, Tokiwadai, Hodogaya-ku, Yokohama, 240-8501, Japan
;
_publ_contact_author_email       ' yyokoyam@ynu.ac.jp '
_publ_contact_author_fax         ' +81-45-339-3934 '
_publ_contact_author_name        ' Yasushi Yokoyama'
_publ_section_title
;
 Chiral Helicenoid Diarylethene with Large Change
 in Specific Optical Rotation by Photochromism
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1634
_journal_page_last               1638
_journal_paper_doi               10.1021/jo0620213
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C32 H22 F6 O2 S3 '
_chemical_formula_sum            'C32 H22 F6 O2 S3'
_chemical_formula_weight         648.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Sep  5 10:58:30 2006'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.949(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7776(4)
_cell_length_b                   19.952(5)
_cell_length_c                   16.671(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      42.3
_cell_measurement_theta_min      22.5
_cell_volume                     2919.3(8)
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0649
_diffrn_measured_fraction_theta_max 1.0649
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6306
_diffrn_reflns_theta_full        71.92
_diffrn_reflns_theta_max         71.92
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328.00
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5728
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1312P)^2^+1.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                4181
_reflns_number_total             5728
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            jo0620213si20061012_105010.cif
_cod_data_source_block           comp3o
_cod_original_sg_symbol_H-M      'P 21/c       '
_cod_original_formula_sum        'C32 H22 F6 O2 S3 '
_cod_database_code               4022653