Rearrangement and Degradation of Cephalosporins and Penicillins in the Presence of Mercury(II) Trifluoroacetate
Gunda, Tamas E.; Organic Letters 2 (2000) 103–; doi:10.1021/ol9911627

data_1507553
_publ_section_title
;
 Rearrangement and Degradation of Cephalosporins and Penicillins in the
 Presence of Mercury(II) Trifluoroacetate
;
_journal_issue                   2
_journal_name_full               'Organic Letters'
_journal_page_first              103
_journal_paper_doi               10.1021/ol9911627
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'C15 H15 N2 O4'
_chemical_formula_weight         287.29
_chemical_name_systematic
;Methyl 3-(2-methyl-acroylamido)-2-phenylacetylamino-acrylate 
 Methyl 3-(2-methyl-acroylamido)-2-phenylacetylamino-acrylate

;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.70
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.744
_cell_length_b                   4.719
_cell_length_c                   19.995
_cell_measurement_temperature    293(2)
_cell_volume                     1541.251
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2812
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             604
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.092
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_obs          0.0911
_refine_ls_shift/esd_max         0.041
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1768P)^2^+1.7095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2921
_refine_ls_wR_factor_obs         0.2654
_reflns_number_observed          1914
_reflns_number_total             2539
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol9911627.cif
_cod_data_source_block           9911
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1768P)^2^+1.7095P] 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^)+(0.1768P)^2^+1.7095P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1541.0
_cod_database_code               1507553