Asymmetric garratt-braverman cyclization: a route to axially chiral aryl naphthalene-amino Acid hybrids.
Mitra, Tapobrata; Jana, Saibal; Pandey, Sharmila; Bhattacharya, Prabuddha; Khamrai, Uttam K.; Anoop, Anakuthil; Basak, Amit; The Journal of organic chemistry 79 (2014) 5608–5616; doi:10.1021/jo500771g

data_4029601
_publ_section_title
;
 Asymmetric garratt-braverman cyclization: a route to axially chiral aryl
 naphthalene-amino Acid hybrids.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5608
_journal_page_last               5616
_journal_paper_doi               10.1021/jo500771g
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C22 H18 O6 S'
_chemical_formula_weight         410.42
_space_group_IT_number           2
_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                102.679(5)
_cell_angle_beta                 97.844(6)
_cell_angle_gamma                90.512(5)
_cell_formula_units_Z            4
_cell_length_a                   8.8819(17)
_cell_length_b                   13.355(3)
_cell_length_c                   16.688(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1911.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27983
_diffrn_reflns_theta_full        31.43
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.207
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                6992
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500771g_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4029600--4029601.cif.'
_cod_original_cell_volume        1911.6(6)
_cod_database_code               4029601