Intriguing Diels-Alder products: chiral centres with an added twist
Colm Delaney; Sarath D. Perera; Gearoid M. O. Maille; Sylvia M. Draper; Chem.Commun. 50 (2014) 1599–; doi:10.1039/c3cc48641a

data_7111870
_publ_section_title
;
 Intriguing Diels-Alder products: chiral centres with an added twist
;
_journal_name_full               Chem.Commun.
_journal_page_first              1599
_journal_paper_doi               10.1039/c3cc48641a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C53 H32 O'
_chemical_formula_weight         684.79
_chemical_name_systematic
; 
 ? 
;
_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                72.282(4)
_cell_angle_beta                 89.938(4)
_cell_angle_gamma                85.625(4)
_cell_formula_units_Z            4
_cell_length_a                   11.797(2)
_cell_length_b                   17.099(3)
_cell_length_c                   18.309(3)
_cell_measurement_temperature    408(2)
_cell_volume                     3506.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      408(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1132
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                6515
_reflns_number_total             12347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48641a.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        3506.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111870