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_2008375
_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 H17 Br N2 O3 S , H2 O1'
_chemical_formula_sum            'C15 H19 Br N2 O4 S'
_chemical_formula_weight         403.29
_chemical_name_systematic
;
(2S,4S,5R,6S)-2-benzylcarbamoyl-6-bromo-3,3-dimethyl-4-thia-1-
-azabicyclo[3.2.0]heptan-7-one 4-oxide hydrate
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.798(3)
_cell_length_b                   18.752(4)
_cell_length_c                   19.246(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.50
_cell_measurement_theta_min      2.00
_cell_volume                     3536.1(14)
_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       \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  0.042
_diffrn_reflns_av_sigmaI/netI    0.213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10411
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        6.4
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   'semi-empirical \y-scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details
'5249 Friedel pairs used in refinement (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.239
_refine_ls_hydrogen_treatment    'only coordinates of H atoms refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9386
_refine_ls_restrained_S_all      0.977
_refine_ls_restrained_S_obs      1.239
_refine_ls_R_factor_all          0.280
_refine_ls_R_factor_obs          0.069
_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         0.178
_refine_ls_wR_factor_obs         0.118
_reflns_number_observed          2812
_reflns_number_total             9388
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

 Correcting the atom types of the 'N23B' and 'N1B' atoms by changing them from
 'O' to 'N'.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 46 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 
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_cod_database_code               2008375