Highly efficient construction of a bridged pentacyclic skeleton via a six-component domino reaction under microwave irradiation
Fu, Lei; Feng, Xian; Zhang, Juan-Juan; Hu, Jun-Die; Xun, Zhan; Wang, Jian-Jun; Huang, Zhi-Bin; Shi, Da-Qing; Green Chem. 17 (2015) 1535–; doi:10.1039/C4GC01832J

data_7219006
_publ_section_title
;
 Highly efficient construction of a bridged pentacyclic skeleton via a
 six-component domino reaction under microwave irradiation
;
_journal_issue                   3
_journal_name_full               'Green Chem.'
_journal_page_first              1535
_journal_paper_doi               10.1039/C4GC01832J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H31 N5 O2'
_chemical_formula_weight         493.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-19 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.546(2)
_cell_angle_beta                 96.1810(10)
_cell_angle_gamma                109.124(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0519(8)
_cell_length_b                   13.5682(9)
_cell_length_c                   19.4863(16)
_cell_measurement_reflns_used    2355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.011
_cell_measurement_theta_min      2.892
_cell_volume                     2562.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12951
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4256
_reflns_number_total             8849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4gc01832j2.cif
_cod_data_source_block           131221g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219006--7219007.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219006