delta-Unsaturated gamma-amino acids: enantiodivergent synthesis and cell imaging studies
Dnyaneshwar Kand; Dinesh Pratapsinh Chauhan; Mayurika Lahiri; Pinaki Talukdar; Chem.Commun. 49 (2013) 3591–; doi:10.1039/c3cc40824h

data_7109128
_publ_section_title
;
 delta-Unsaturated gamma-amino acids: enantiodivergent synthesis and cell
 imaging studies
;
_journal_name_full               Chem.Commun.
_journal_page_first              3591
_journal_paper_doi               10.1039/c3cc40824h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         C42H60N4O10
_chemical_formula_sum            'C21 H30 N2 O5'
_chemical_formula_weight         390.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 102.638(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.155(3)
_cell_length_b                   36.609(18)
_cell_length_c                   11.688(6)
_cell_measurement_temperature    200(2)
_cell_volume                     2152(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25243
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    calcd
_exptl_crystal_description       Needles
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(14)
_refine_ls_extinction_coef       0.0065(9)
_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   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0475P)^2^+0.8129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                4811
_reflns_number_total             8384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40824h.txt
_cod_data_source_block           trail1
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7109128