(1'<i>S</i>,5'<i>S</i>,6'<i>R</i>,8'<i>S</i>)-1-[(6'-Acetoxy-8'-hydroxy-2'-oxabicyclo[3.2.1]oct-5'-yl)oxymethyl]-<i>N</i>^4^-benzoylcytosine
Carl Epple; Christian Leumann; Helen Stoeckli-Evans; Acta Crystallographica Section C 54 (1998) 1141–1143; doi:10.1107/S010827019800184X

data_2007567
_publ_section_title
(1'<i>S</i>,5'<i>S</i>,6'<i>R</i>,8'<i>S</i>)-1-[(6'-Acetoxy-8'-hydroxy-2'-oxabicyclo[3.2.1]oct-5'-yl)oxymethyl]-<i>N</i>^4^-benzoylcytosine
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1107/S010827019800184X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C21 H23 N3 O7'
_chemical_formula_sum            'C21 H23 N3 O7'
_chemical_formula_weight         429.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.564(5)
_cell_length_b                   6.268(2)
_cell_length_c                   15.878(6)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.25
_cell_measurement_theta_min      10.55
_cell_volume                     1000.2(7)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe, 1997b)'
_computing_data_reduction        'X-RED (Stoe, 1997a)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE AED-2 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.5453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                1511
_reflns_number_total             1949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1178.cif
_cod_data_source_block           sk1178
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.5453P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.5453P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007567