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_7114943
_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         'C22 H27 N O2 S'
_chemical_formula_sum            'C22 H27 N O2 S'
_chemical_formula_weight         369.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.626(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4881(3)
_cell_length_b                   18.6503(8)
_cell_length_c                   11.1767(5)
_cell_measurement_temperature    293
_cell_volume                     1937.21(15)
_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      293
_diffrn_measurement_details
;
8028 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   30 sec per frame.
Data collection was divided into  3 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.00 Omega =    0.00 Kappa =    0.00   90 frames
Set 2 Theta =   -4.50 Kappa = -172.00 Phi   =    0.00   21 frames
Set 3 Theta =   -5.20 Kappa = -167.00 Phi   =    0.00   20 frames
Friedel pairs were averaged. Internal R = 0.04
;
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8028
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.291
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.122
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                2079
_reflns_number_total             4539
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b101168p.txt
_cod_data_source_block           st526
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' 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^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1937.2(3)
_cod_database_code               7114943