Penicillin V Benzhydryl Ester Sulfoxide Monohydrate
Yoon, T.-S.; Shin, W.; Acta Crystallographica Section C 52 (1996) 3142–3144; doi:10.1107/S0108270196009250

data_2005753
_publ_section_title
;
 Penicillin V Benzhydryl Ester Sulfoxide Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3142
_journal_page_last               3144
_journal_paper_doi               10.1107/S0108270196009250
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H28 N2 O6 S,H2 O'
_chemical_formula_sum            'C29 H30 N2 O7 S'
_chemical_formula_weight         550.625
_chemical_name_common
;
penicillin V benzhydryl ester sulfoxide
;
_chemical_name_systematic
;
diphenylmethyl 3,3-dimethyl-
7-oxo-6-phenoxyacetamido-4-thia-1-azabicylo[3.2.0]
heptane-2-carboxylate-4-oxide monohydrate
;
_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'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 102.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4140(10)
_cell_length_b                   10.339(2)
_cell_length_c                   14.675(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8.5
_cell_volume                     1396.6(4)
_computing_cell_refinement       'a local program (Yoon, Kim & Shin, 1994)'
_computing_data_collection       'a local program (Yoon, Kim & Shin, 1994)'
_computing_data_reduction        'a local program (Yoon, Kim & Shin, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Rigaku AFC4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'graphite monochromated with Ni-filtered'
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2367
_diffrn_reflns_reduction_process
;
 an in-house program (Yoon, Kim & Shin, 1994)
;
_diffrn_reflns_theta_max         59.92
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      1.308(9)
_exptl_crystal_density_method    'floatation (CCl~4~/n-hexane)'
_exptl_crystal_description
;
Parallelepiped
;
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0080(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0905
_refine_ls_wR_factor_obs         0.0854
_reflns_number_observed          1999
_reflns_number_total             2217
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1116.cif
_cod_data_source_block           PVHS
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'w=1/[\s^2^(Fo^2^)+(0.0657P)^2^]
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^)+(0.0657P)^2^] 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_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005753