Conformationally locked bicyclo[4.3.0]nonane carbanucleosides: synthesis and bio-evaluation.
Shing, Tony K. M.; Wong, Anthony W. H.; Li, Huiyan; Liu, Z. F.; Chan, Paul K. S.; Organic & biomolecular chemistry 12 (2014) 9439–; doi:10.1039/c4ob01763c

data_7154110
_publ_section_title
;
 Conformationally locked bicyclo[4.3.0]nonane carbanucleosides: synthesis
 and bio-evaluation.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9439
_journal_paper_doi               10.1039/c4ob01763c
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C12 H16 O3'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   6.687(2)
_cell_length_b                   19.034(7)
_cell_length_c                   35.511(12)
_cell_measurement_temperature    296(2)
_cell_volume                     4520(3)
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_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
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_computing_molecular_graphics    'SIEMENS SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         25.00
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_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_coef       0.0033(4)
_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   1.019
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0655P)^2^+0.5531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                4246
_reflns_number_total             7936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01763c2.cif
_cod_data_source_block           wwhc27
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7154110--7154111.cif.

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthrohombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7154110