Cyclohexane-Fused Octahydroquinolizine Alkaloids from Myrioneuron faberi with Activity against Hepatitis C Virus.
Cao, Ming-Ming; Zhang, Yu; Li, Xiao-Hui; Peng, Zong-Gen; Jiang, Jian-Dong; Gu, Yu-Cheng; Di, Ying-Tong; Li, Xiao-Nian; Chen, Duo-Zhi; Xia, Cheng-Feng; He, Hong-Ping; Li, Shun-Lin; Hao, Xiao-Jiang; The Journal of organic chemistry 79 (2014) 7945–7950; doi:10.1021/jo501076x

data_4029871
_publ_section_title
;
 Cyclohexane-Fused Octahydroquinolizine Alkaloids from Myrioneuron faberi
 with Activity against Hepatitis C Virus.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7945
_journal_page_last               7950
_journal_paper_doi               10.1021/jo501076x
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C20 H36 N2 O2'
_chemical_formula_sum            'C20 H36 N2 O2'
_chemical_formula_weight         336.51
_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
_cell_angle_alpha                86.715(3)
_cell_angle_beta                 76.606(2)
_cell_angle_gamma                87.794(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6049(16)
_cell_length_b                   9.2797(17)
_cell_length_c                   11.975(2)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.43
_cell_volume                     928.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12341
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                3980
_reflns_number_total             5005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501076x_si_003.cif
_cod_data_source_block           mo_hm12_2_0m
_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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029870--4029871.cif.
;
_cod_original_cell_volume        928.3(3)
_cod_database_code               4029871