The reasons for the photochemical behaviour of propylamine 4-(2,4,6-triisopropylbenzoyl)benzoate during the Norrish-Yang reaction
Konieczny, Krzysztof; Bakowicz, Julia; Galica, Tomasz; Siedlecka, Renata; Turowska-Tyrk, Ilona; CrystEngComm  (2017) –; doi:10.1039/C7CE00558J

data_7228227
_publ_section_title
;
 The reasons for the photochemical behaviour of propylamine
 4-(2,4,6-triisopropylbenzoyl)benzoate during the Norrish-Yang reaction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00558J
_journal_year                    2017
_chemical_formula_sum            'C26 H37 N O3'
_chemical_formula_weight         411.56
_chemical_properties_physical    ', Photo-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.695(8)
_cell_length_b                   6.000(9)
_cell_length_c                   16.575(3)
_cell_measurement_pressure       1000000
_cell_measurement_reflns_used    490
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.2130
_cell_measurement_theta_min      5.7360
_cell_volume                     2346(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_pressure         1000000
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.326
_diffrn_measured_fraction_theta_max 0.319
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2894
_diffrn_reflns_av_unetI/netI     0.1977
_diffrn_reflns_Laue_measured_fraction_full 0.326
_diffrn_reflns_Laue_measured_fraction_max 0.319
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -2
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         5.756
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             896
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.2913
_refine_ls_R_factor_gt           0.1252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3171
_refine_ls_wR_factor_ref         0.4152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                441
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00558j1.cif
_cod_data_source_block           0minUV_1GPa
_cod_database_code               7228227
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              39748