2-Phenyl-N-tosylazetidine as a formal 1,4 dipole precursor
Ungureanu, Ioana; Klotz, Philippe; Schoenfelder, Angèle; Mann, André; Chemical Communications  (2001) 958–; doi:10.1039/b101168p

data_7114942
_publ_section_title
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 2-Phenyl-N-tosylazetidine as a formal 1,4 dipole precursor
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              958
_journal_paper_doi               10.1039/b101168p
_journal_year                    2001
_chemical_formula_moiety         'C21 H25 N O3 S'
_chemical_formula_sum            'C21 H25 N O3 S'
_chemical_formula_weight         371.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.392(4)
_cell_angle_beta                 73.692(4)
_cell_angle_gamma                78.942(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6170(4)
_cell_length_b                   11.0840(6)
_cell_length_c                   12.3600(6)
_cell_measurement_temperature    294
_cell_volume                     982.89(9)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_details
;
10796 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  35. mm.
Scan angle =  2.0 deg 1 scans of  180 sec per frame.
Data collection was divided into  4 sets
with the following starting angles and number of frames :

Set 1 Theta =    8.10 Omega =  180.00 Kappa =    0.00   91 frames
Set 2 Theta =   -7.90 Kappa =  137.00 Phi   =    0.00   29 frames
Set 3 Theta =    6.10 Kappa =  -38.00 Phi   =    0.00   49 frames
Set 4 Theta =   -7.90 Kappa =  105.00 Phi   =    0.00   25 frames
Friedel pairs were averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10796
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.549
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.068
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                3037
_reflns_number_total             4351
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b101168p.txt
_cod_data_source_block           st487
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+1.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        982.9(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114942