Synthesis and structural elucidation of 1-(3-C-ethynyl-4-thio-β-D-ribofuranosyl)cytosine (4'-thioECyd)
Minakawa, Noriaki; Kaga, Daisuke; Kato, Yuka; Endo, Kanji; Tanaka, Motohiro; Sasaki, Takuma; Matsuda, Akira; Journal of the Chemical Society, Perkin Transactions 1  (2002) 2182–2189; doi:10.1039/b204993g

data_7204465
_publ_section_title
;
 Synthesis and structural elucidation of
 1-(3-C-ethynyl-4-thio-\b-D-ribofuranosyl)cytosine (4'-thioECyd)
;
_journal_coden_ASTM              JCSPCE
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2182
_journal_page_last               2189
_journal_paper_doi               10.1039/b204993g
_journal_year                    2002
_chemical_formula_moiety         'C11 H13 N3 O5 '
_chemical_formula_sum            'C11 H13 N3 O5'
_chemical_formula_weight         267.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.657(4)
_cell_length_b                   10.894(3)
_cell_length_c                   10.362(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     1203.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.8663
_diffrn_measured_fraction_theta_max 1.8663
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2273
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_standards_decay_%        1.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       0.78(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.948
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2151
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w == 1/[\s^2^(Fo) + 0.00152|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2151
_reflns_number_total             2249
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            b204993g.txt
_cod_data_source_block           12139-H0071-038
_cod_depositor_comments
;
 Correcting a typo in the '_geom_contact_atom_site_label_1' data item value
 by changing it from 'N(4' to 'N(4)'.

 Antanas Vaitkus,
 2017-03-04

The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1202.9(5)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C11 H13 N3 O5 '
_cod_database_code               7204465