Nonenzymic polycyclisation of analogues of oxidosqualene with a preformed C-ring
Winne, Johan M.; De Clercq, Pierre J.; Milanesio, Marco; Pattison, Philip; Viterbo, Davide; Organic & Biomolecular Chemistry 6 (2008) 1918–1925; doi:10.1039/b801670d

data_7150895
_publ_section_title
;
 Nonenzymic polycyclisation of analogues of oxidosqualene with a
 preformed C-ring
;
_journal_issue                   11
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1918
_journal_page_last               1925
_journal_paper_doi               10.1039/b801670d
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         '2(C25 H40 O) (CH4O)'
_chemical_formula_sum            'C51 H84 O3'
_chemical_formula_weight         745.18
_chemical_name_common
'(9alpha,13beta)-delta17,20-Protolanostane Alcohol'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.429(1)
_cell_length_b                   13.631(2)
_cell_length_c                   50.896(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4460.2(11)
_computing_cell_refinement       'CrysAlisPro 171.30.3'
_computing_data_collection       'CrysAlisPro 171.30.3'
_computing_data_reduction        'CrysAlisPro 171.30.3'
_computing_molecular_graphics    'MOLDRAW (Ugliengo, 1993)'
_computing_publication_material  'MOLDRAW (Ugliengo, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.787
_diffrn_measurement_device_type
'MAR345 CCD on synchrotron beamline (SNBL at ESRF)'
_diffrn_measurement_method       'Phi rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7114(1)
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3482
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type
'SADABS.[G.M. Sheldrick, SADABS, University of Gottingen, Germany, 1996'
_exptl_crystal_colour            'Uncoloured and transparent'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Very thin plate'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2217
_refine_ls_R_factor_gt           0.2009
_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^)+(0.6000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5235
_refine_ls_wR_factor_ref         0.5641
_reflns_number_gt                1637
_reflns_number_total             2006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801670d.txt
_cod_data_source_block           declsmal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4460.2
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7150895