Highly selective one pot synthesis and biological evaluation of novel 3-(allyloxy)-propylidene acetals of some natural terpenoids
Devendar, Ponnam; Kumar, Arigari Niranjana; Bethu, M. S.; Zehra, Amtul; Pamanji, R.; Venkateswara Rao, J.; Tiwari, Ashok Kumar; Sridhar, Balasubramanian; Satya Srinivas, K. V. N.; Kumar, J. Kotesh; RSC Adv. 5 (2015) 93122–; doi:10.1039/C5RA18517C

data_7223116
_publ_section_title
;
 Highly selective one pot synthesis and biological evaluation of novel
 3-(allyloxy)-propylidene acetals of some natural terpenoids
;
_journal_issue                   113
_journal_name_full               'RSC Adv.'
_journal_page_first              93122
_journal_paper_doi               10.1039/C5RA18517C
_journal_volume                  5
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C28 H42 O8'
_chemical_formula_sum            'C28 H42 O8'
_chemical_formula_weight         506.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-15 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9588(6)
_cell_length_b                   11.4669(7)
_cell_length_c                   47.914(3)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.19
_cell_volume                     5471.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            53182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.7(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+2.3137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                7271
_reflns_number_total             9628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5ra18517c2.cif
_cod_data_source_block           av20m
_cod_database_code               7223116