A (±)-Cyclocytidine Analogue with a Low-<i>anti</i> Conformation around the Glycosyl Bond
Ohishi, Hirofumi; Urata, Hidehito; Akagi, Masao; Tomita, Ken-ichi; Acta Crystallographica Section C 54 (1998) 980–982; doi:10.1107/S010827019800016X

data_2007423
_publ_section_title
;
 A (+-)-Cyclocytidine Analogue with a Low-<i>anti</i> Conformation
 around the Glycosyl Bond
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              980
_journal_page_last               982
_journal_paper_doi               10.1107/S010827019800016X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C10 H13 N3 O4 , H2O'
_chemical_formula_sum            'C10 H15 N3 O5'
_chemical_formula_weight         257.25
_chemical_name_common
(+-)-6,6'-Anhydro-2'-deoxy-6,6'b-dihydroxycarbacytidine
_chemical_name_systematic
;
(+-)-6,6'-Anhydro-2'-deoxy-6,6'b-dihydroxycarbacytidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.870(2)
_cell_length_b                   20.711(2)
_cell_length_c                   8.5260(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1192.1(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Co. Ltd, 1997)'
_computing_data_reduction
;
UNICS System (Universal Crystallographic Computation Program System Osaka,
1979)
;
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN87 (Debaerdemaeker et al., 1987)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2018
_diffrn_reflns_theta_max         61.86
_diffrn_reflns_theta_min         4.27
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.098
_refine_ls_goodness_of_fit_obs   2.259
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.097
_refine_ls_restrained_S_obs      2.259
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.037P)^2^+0.31P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.143
_refine_ls_wR_factor_obs         .134
_reflns_number_observed          1458
_reflns_number_total             1852
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1077.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.037P)^2^+0.31P] 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^)+(0.037P)^2^+0.31P] 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_H-M      'P 21/c'
_cod_database_code               2007423