Synthesis, Photochemistry, and Photophysics of Butadiene Derivatives: Influence of the Methyl Group on the Molecular Structure and Photoinduced Behavior
Irena Škorić; Ilijana Kikaš; Margit Kovács; Lajos Fodor; Željko Marinić; Krešimir Molčanov; Biserka Kojić-Prodić; Ottó Horváth; Journal of Organic Chemistry 76 (2011) 8641–8657; doi:10.1021/jo200691x

data_4026673
_publ_section_title
;
 Synthesis, Photochemistry, and Photophysics of Butadiene Derivatives:
 Influence of the Methyl Group on the Molecular Structure and Photoinduced
 Behavior
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8641
_journal_page_last               8657
_journal_paper_doi               10.1021/jo200691x
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C26 H22'
_chemical_formula_sum            'C26 H22'
_chemical_formula_weight         334.46
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2011-03-30T10:43:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.133(3)
_cell_angle_beta                 98.064(3)
_cell_angle_gamma                97.899(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1555(4)
_cell_length_b                   12.8987(4)
_cell_length_c                   15.0353(6)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9375
_cell_measurement_theta_min      3.1505
_cell_volume                     1997.62(13)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18925
_diffrn_reflns_theta_full        76.13
_diffrn_reflns_theta_max         76.13
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63343
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                6485
_reflns_number_total             8220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200691x_si_003.cif
_cod_data_source_block           irena-vv_4
_cod_original_cell_volume        1997.62(12)
_cod_database_code               4026673