Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the microcrystalline state.
Usman, Anwar; Asahi, Tsuyoshi; Sugiyama, Teruki; Masuhara, Hiroshi; Tohnai, Norimitsu; Miyata, Mikiji; The journal of physical chemistry. B 114 (2010) 14233–14240; doi:10.1021/jp909850r

data_1502759
_publ_section_title
;
 Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the
 microcrystalline state.
;
_journal_issue                   45
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              14233
_journal_page_last               14240
_journal_paper_doi               10.1021/jp909850r
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C15 H16 O2 S '
_chemical_formula_sum            'C15 H16 O2 S'
_chemical_formula_weight         260.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.4965(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   16.5638(3)
_cell_length_b                   7.51400(10)
_cell_length_c                   20.8421(4)
_cell_measurement_reflns_used    8424
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     2558.47(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23783
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4648
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                3062
_reflns_number_total             4648
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp909850r_si_002.cif
_cod_data_source_block           '_usu061130'
_cod_original_formula_sum        'C15 H16 O2 S '
_cod_database_code               1502759