Engineering acyclic alkyl aryl ketones for enantioselective Norrish/Yang type II photochemistry in the crystalline state
Xia, Wujiong; Yang, Chao; Scheffer, John R.; Patrick, Brian O.; CrystEngComm 8 (2006) 388–; doi:10.1039/b601903j

data_7203305
_publ_section_title
;
 Engineering acyclic alkyl aryl ketones for enantioselective
 Norrish/Yang type II photochemistry in the crystalline state
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              388
_journal_paper_doi               10.1039/b601903j
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C21 H27 N O3'
_chemical_formula_weight         341.44
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.121(2)
_cell_length_b                   7.073(3)
_cell_length_c                   45.30(2)
_cell_measurement_reflns_used    1741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.74
_cell_volume                     1961.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            2412
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5(7)
_refine_ls_extinction_coef       0.044(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.426
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.1381
_refine_ls_shift/su_max          0.309
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3567
_refine_ls_wR_factor_ref         0.3664
_reflns_number_gt                1865
_reflns_number_total             2412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601903j.txt
_cod_data_source_block           hklf4
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               7203305