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_7109129
_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         C21H30N2O5
_chemical_formula_sum            'C21 H30 N2 O5'
_chemical_formula_weight         390.47
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   19.851(4)
_cell_length_b                   20.966(5)
_cell_length_c                   5.1137(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2128.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            25233
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    calcd
_exptl_crystal_description       needles
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          1.309
_refine_ls_shift/su_mean         0.132
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.5819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                4159
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40824h.txt
_cod_data_source_block           tr2
_cod_original_sg_symbol_H-M      P_21_21_2
_cod_database_code               7109129