Covalent locking and unlocking of an atropisomeric molecular switch
Yong S. Chong; William G. Burns; Brent E. Dial; Ken D. Shimizu; Chem.Commun. 48 (2012) 1296–; doi:10.1039/c2cc16511b

data_7107251
_publ_section_title
;
 Covalent locking and unlocking of an atropisomeric molecular switch
;
_journal_name_full               Chem.Commun.
_journal_page_first              1296
_journal_paper_doi               10.1039/c2cc16511b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C50 H46 N2 O6'
_chemical_formula_sum            'C50 H46 N2 O6'
_chemical_formula_weight         770.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.1900(10)
_cell_angle_beta                 70.0700(10)
_cell_angle_gamma                76.7010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2972(8)
_cell_length_b                   13.2286(9)
_cell_length_c                   14.8485(10)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.217
_cell_volume                     2025.2(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12391
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4121
_reflns_number_total             5790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16511b.txt
_cod_data_source_block           gbbbm
_cod_database_code               7107251