[2+2]Photocycloaddition of 2-(dibenzylamino)ethyl 3-benzoylacrylate in a crystalline state: weak intermolecular interactions as important factors determining efficiency of the solid-state photoreaction
Tadashi Hasegawa; Kaori Ikeda; Yuko Yamazaki; Journal of the Chemical Society, Perkin Transactions 1  (2001) 3025–3028; doi:10.1039/B105970J

data_7238066
_publ_section_title
;
 [2+2]Photocycloaddition of 2-(dibenzylamino)ethyl 3-benzoylacrylate in a
 crystalline state: weak intermolecular interactions as important factors
 determining efficiency of the solid-state photoreaction
;
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              3025
_journal_page_last               3028
_journal_paper_doi               10.1039/B105970J
_journal_year                    2001
_chemical_formula_sum            'C26 H25 N O3'
_chemical_formula_weight         399.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'Fourier difference'
_audit_creation_date             2001-06-06
_audit_creation_method           ' by CrystalStructure v2.00'
_cell_angle_alpha                90.30(4)
_cell_angle_beta                 108
_cell_angle_gamma                105
_cell_formula_units_Z            2
_cell_length_a                   9.556(2)
_cell_length_b                   14.124(8)
_cell_length_c                   8.881(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      13.0
_cell_volume                     1096.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       ' MSC/AFC Diffractometer Control '
_computing_data_reduction        CrystalStructure
_computing_publication_material  ' CrystalStructure Ver. 2.00'
_computing_structure_refinement  ' CRYSTALS '
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.1
_diffrn_measurement_device_type  ' Rigaku AFC6S '
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.005
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4569
_diffrn_reflns_theta_max         27.56
_diffrn_standards_decay_%        1.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' orthogonal '
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       412.7(6)
_refine_ls_extinction_method
' Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   3.378
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4261
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0330
_reflns_number_total             4273
_reflns_observed_criterion       >-10.00sigma(I)
_cod_data_source_file            b105970j.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1092.6(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C26 H25 N O3 '
_cod_database_code               7238066