Syntheses and Determination of Absolute Configurations and Biological Activities of the Enantiomers of the Longtailed Mealybug Pheromone
Remya Ramesh; Pandrangi Siva Swaroop; Rajesh G. Gonnade; Choppari Thirupathi; Rebeccah A. Waterworth; Jocelyn G. Millar; D. Srinivasa Reddy; Journal of Organic Chemistry 78 (2013) 6281–6284; doi:10.1021/jo400491n

data_4028330
_publ_section_title
;
 Syntheses and Determination of Absolute Configurations and Biological
 Activities of the Enantiomers of the Longtailed Mealybug Pheromone
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6281
_journal_page_last               6284
_journal_paper_doi               10.1021/jo400491n
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C30 H41 N O5 S'
_chemical_formula_weight         527.70
_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                 107.284(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8209(13)
_cell_length_b                   11.2394(16)
_cell_length_c                   13.1369(18)
_cell_measurement_temperature    150(2)
_cell_volume                     1384.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8872
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_correction_T_min  0.9400
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(11)
_refine_ls_extinction_coef       0.0117(12)
_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   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3055
_reflns_number_total             4482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400491n_si_002.cif
_cod_data_source_block           e:\rajesh\ncl\reddy\advp727n\work\advp727n
_cod_original_formula_sum        'C15 H20.50 N0.50 O2.50 S0.50'
_cod_database_code               4028330