Cycloreversion of β-lactams via photoinduced electron transfer.
Pérez-Ruiz, Raúl; Sáez, Jose A; Jiménez, M Consuelo; Miranda, Miguel A.; Organic & biomolecular chemistry 12 (2014) 8428–8432; doi:10.1039/c4ob01416b

data_7154015
_publ_section_title
;
 Cycloreversion of \b-lactams via photoinduced electron transfer.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8428
_journal_page_last               8432
_journal_paper_doi               10.1039/c4ob01416b
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C18 H21 N O'
_chemical_formula_sum            'C18 H21 N O'
_chemical_formula_weight         267.36
_chemical_name_common            RAUL006
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2013-07-12T17:16:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.744(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5179(16)
_cell_length_b                   16.883(3)
_cell_length_c                   9.7407(17)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.41
_cell_measurement_wavelength     0.71073
_cell_volume                     1513.7(5)
_computing_cell_refinement       'SAINT V8.32B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 1.023
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.069142
_diffrn_orient_matrix_UB_12      0.045139
_diffrn_orient_matrix_UB_13      0.029442
_diffrn_orient_matrix_UB_21      0.078235
_diffrn_orient_matrix_UB_22      -0.038053
_diffrn_orient_matrix_UB_23      0.046369
_diffrn_orient_matrix_UB_31      0.030032
_diffrn_orient_matrix_UB_32      -0.004794
_diffrn_orient_matrix_UB_33      -0.090843
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.828
_diffrn_reflns_Laue_measured_fraction_max 1.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16679
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 1.023
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.435
_diffrn_reflns_theta_min         1.206
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     745
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.156
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+16.1431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3367
_refine_ls_wR_factor_ref         0.3598
_reflns_number_gt                1453
_reflns_number_total             2187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ob01416b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7154015--7154016.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7154015
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.997