Enantiopure 1,4,5-trisubstituted 1,2,3-triazoles from carbohydrates: applications of organoselenium chemistry.
Bhaumik, Atanu; Samanta, Supravat; Pathak, Tanmaya; The Journal of organic chemistry 79 (2014) 6895–6904; doi:10.1021/jo5009564

data_4029682
_publ_section_title
;
 Enantiopure 1,4,5-trisubstituted 1,2,3-triazoles from carbohydrates:
 applications of organoselenium chemistry.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6895
_journal_page_last               6904
_journal_paper_doi               10.1021/jo5009564
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C26 H24 N4 O6'
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_cell_length_c                   16.365(2)
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_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker CCD APEX 2'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.100
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_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_diff_density_max         0.268
_refine_diff_density_min         -0.261
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(17)
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2433
_reflns_number_total             4714
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo5009564_si_003.cif
_cod_data_source_block           ab60out
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029682--4029683.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4029682