Benzyl 2-[(2<i>R</i>,S<i>S</i>)-2-(benzylaminosulfinyl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
Vinković, M.; Herak, J. J.; Kamenar, B.; Acta Crystallographica Section C 49 (1993) 1663–1665; doi:10.1107/S0108270193002616

data_2001402
_publ_section_title
;Benzyl
 2-[(2<i>R</i>,S<i>S</i>)-2-(benzylaminosulfinyl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1663
_journal_page_last               1665
_journal_paper_doi               10.1107/S0108270193002616
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H24 N2 O4 S'
_chemical_formula_sum            'C22 H24 N2 O4 S'
_chemical_formula_weight         412.50
_chemical_name_systematic
;
2R,S~s~-1-(1-Benzyloxycarbonyl-2-methylprop-1-enyl)-2-benzylaminosulfinyl-4-
-oxoazetidine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.99(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.242(4)
_cell_length_b                   13.423(8)
_cell_length_c                   9.935(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1045.4(11)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'REDU4S (Stoe, 1992)'
_computing_molecular_graphics    'PLUTON (Spek, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
; SIR88 (Burla, Camalli, Cascarano, Giacovazzo, Polidori, Spagna &
  Viterbo, 1989)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ' Stoe modified Philips PW 1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3368
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9569
_refine_ls_hydrogen_treatment
' refU except for H16, H26, H36, H17, H27, H37 noref'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2370
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.00284*F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2370
_reflns_number_total             3286
_reflns_observed_criterion       'refl observed if F > 3.0 sigma(F)'
_cod_data_source_file            ka1032.cif
_cod_data_source_block           ka1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (130 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (52
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (130
times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F)+0.00284*F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(F)+0.00284*F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1045.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001402