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_7204466
_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 O4 S '
_chemical_formula_sum            'C11 H13 N3 O4 S'
_chemical_formula_weight         283.30
_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'
_audit_creation_date             'Tue May 14 16:27:17 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.887(3)
_cell_length_b                   10.892(3)
_cell_length_c                   10.385(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.3
_cell_volume                     1231.5(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0006
_diffrn_measured_fraction_theta_max 1.0006
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1655
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.16
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_Flack   -0.8(1)
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.591
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1637
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.1604
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w == 1/[\s^2^(Fo^2^) + (0.00200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                1494
_reflns_number_total             1637
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b204993g.txt
_cod_data_source_block           master_file_afc7r.xtl
_cod_original_cell_volume        1231.4(5)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C11 H13 N3 O4 S '
_cod_database_code               7204466