Two novel optically active penam derivatives
Danilovski, Aleksandar; Vinković, Mladen; Herak, Jure J.; Acta Crystallographica Section C 55 (1999) 656–659; doi:10.1107/S0108270198015108

data_2008376
_publ_section_title
;
 Two novel optically active penam derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              656
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270198015108
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C15 H16 N2 O S'
_chemical_formula_sum            'C15 H16 N2 O S'
_chemical_formula_weight         272.36
_chemical_name_systematic
;
(5R)-3-benzylimino-2-isopropylidene-4-thia-1-azabicyclo[3.2.0]heptan-7-one
;
_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                90.00
_cell_angle_beta                 90.64(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.295(6)
_cell_length_b                   11.559(8)
_cell_length_c                   11.698(11)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     715.9(12)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics
'PLATON93 (Spek, 1993a) and PLUTON93 (Spek, 1993b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 upgraded by Stoe & Cie'
_diffrn_measurement_method       '2\q/\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.125
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3265
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details
'retention of (R)-configuration at C5 atom assumed (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    'only coordinates of H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.143
_refine_ls_wR_factor_obs         0.115
_reflns_number_observed          886
_reflns_number_total             1633
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1291.cif
_cod_data_source_block           II
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0680P)^2^+0.0338P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008376