Studies on the photochemistry of 1,7-diphenyl-1,6-heptadiene-3,5-dione, a non-phenolic curcuminoid model
Sundaryono, Agus; Nourmamode, Aziz; Gardrat, Christian; Grelier, Stéphane; Bravic, Georges; Chasseau, Daniel; Castellan, Alain; Photochemical & Photobiological Sciences 2 (2003) 914–920; doi:10.1039/b301229h

data_1516490
_publ_section_title
;
 Studies on the photochemistry of 1,7-diphenyl-1,6-heptadiene-3,5-dione, a
 non-phenolic curcuminoid model
;
_journal_issue                   9
_journal_name_full               'Photochemical &amp; Photobiological Sciences'
_journal_page_first              914
_journal_page_last               920
_journal_paper_doi               10.1039/b301229h
_journal_volume                  2
_journal_year                    2003
_chemical_compound_source        LCSV
_chemical_formula_sum            'C19 H14 O2'
_chemical_formula_weight         274.3
_chemical_name_common            'Flavanone 5'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9628(9)
_cell_length_b                   15.3036(4)
_cell_length_c                   6.9176(2)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1
_cell_volume                     2854.39(15)
_computing_cell_refinement       'HKL Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'CrystalMaker (Palmer 2002)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1994)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.073
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16685
_diffrn_reflns_reduction_process scalepack
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.132
_refine_ls_extinction_coef       1.18
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           userblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     56
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.34
_refine_ls_shift/esd_mean        0.09
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_observed          1700
_reflns_number_total             3164
_reflns_observed_criterion       >3sigmaI
_cod_data_source_file            b301229h.txt
_cod_data_source_block           ccm
_cod_original_cell_volume        2854.4(3)
_cod_original_formula_sum        'H14 C19 O2'
_cod_database_code               1516490