A chiral 3,4-dihydro-2<i>H</i>-thiopyran compound
Evain, Michel; Collet, Sylvain; Guingant, Andre; Acta Crystallographica Section E 58 (2002) o1123–o1124; doi:10.1107/S1600536802016689

data_2201480
_publ_section_title
;
 A chiral 3,4-dihydro-2<i>H</i>-thiopyran compound
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1123
_journal_page_last               o1124
_journal_paper_doi               10.1107/S1600536802016689
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C22 H26 N2 O7 S1'
_chemical_formula_sum            'C22 H26 N2 O7 S'
_chemical_formula_weight         462.5
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   6.12050(10)
_cell_length_b                   16.1195(4)
_cell_length_c                   22.9272(6)
_cell_measurement_reflns_used    14696
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.910
_cell_volume                     2261.98(9)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22365
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_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.35771(5)
_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details 'Flack (1983)'
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_refine_ls_extinction_coef       1.5(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4753
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.001296I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3833
_reflns_number_total             4753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_formula_sum        'C22 H26 N2 O7 S1'
_cod_database_code               2201480
_cod_database_fobs_code          2201480