Optical properties of substituted piperidine containing natural quinolizidine-alkaloids  theoretical vs. experimental study
Ivanova, Bojidarka; Spiteller, Michael; Natural Products Research  (2013) –; doi:10.1080/14786419.2012.676546

data_1513073
_publ_section_title
;
 Optical properties of substituted piperidine containing natural
 quinolizidine-alkaloids &#x0096; theoretical vs. experimental study
;
_journal_name_full               'Natural Products Research'
_journal_paper_doi               10.1080/14786419.2012.676546
_journal_year                    2013
_chemical_formula_moiety         'C22 H25 N4, 2(C4 H O4)'
_chemical_formula_sum            'C30 H27 N4 O8'
_chemical_formula_weight         571.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.000(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.930(2)
_cell_length_b                   34.514(15)
_cell_length_c                   8.152(4)
_cell_measurement_temperature    199(2)
_cell_volume                     1339.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1900
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9866
_diffrn_reflns_theta_full        23.13
_diffrn_reflns_theta_max         23.13
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.6017
_exptl_absorpt_correction_T_min  0.4059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.12(3)
_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   2.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.060
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.1809
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3886
_refine_ls_wR_factor_ref         0.4000
_reflns_number_gt                1304
_reflns_number_total             1881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            struct-143.cif
_cod_data_source_block           bi143a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1339.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1513073