Towards the biodegradation pathway of fosfomycin.
Pallitsch, K.; Schweifer, A.; Roller, A.; Hammerschmidt, F.; Organic & biomolecular chemistry 15 (2017) 3276–3285; doi:10.1039/c7ob00546f

data_7155542
_publ_section_title
;
 Towards the biodegradation pathway of fosfomycin.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3276
_journal_page_last               3285
_journal_paper_doi               10.1039/c7ob00546f
_journal_volume                  15
_journal_year                    2017
_chemical_formula_moiety         'C7 H14 F3 O5 P'
_chemical_formula_sum            'C7 H14 F3 O5 P'
_chemical_formula_weight         266.15
_chemical_name_systematic
'(+-)-(1R,2S)-Diethyl 3,3,3-trifluoro-1,2-dihydroxypropylphosphonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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
_audit_creation_date             2016-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.477(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0601(8)
_cell_length_b                   15.2849(12)
_cell_length_c                   15.3621(11)
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.758
_cell_measurement_theta_min      2.665
_cell_volume                     2362.1(3)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34854
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'sealed tube'
_diffrn_source_type              'INCOATEC microfocus '
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.1083 before and 0.0519 after correction. 
The Ratio of minimum to maximum transmission is 0.6819. 
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4305
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+5.3378P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3839
_reflns_number_total             4305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob00546f2.cif
_cod_data_source_block           mo_kasc787_p21n
_cod_depositor_comments          'Adding full bibliography for 7155542.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7155542
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.889