<i>O</i>-Phospho-<small>L</small>-tyrosine
Suga, Tamami; Inubushi, Chika; Okabe, Nobuo; Acta Crystallographica Section C 54 (1998) 83–85; doi:10.1107/S0108270197009827

data_2006906
_publ_section_title
;
 <i>O</i>-Phospho-<small>L</small>-tyrosine
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              83
_journal_page_last               85
_journal_paper_doi               10.1107/S0108270197009827
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C9 H12 N1 O6 P1'
_chemical_formula_moiety         'C9 H12 N1 O6 P1'
_chemical_formula_sum            'C9 H12 N O6 P'
_chemical_formula_weight         261.17
_chemical_name_systematic
;
O-Phospho-L-tyrosine
;
_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
_cell_angle_beta                 107.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.480(5)
_cell_length_b                   8.114(3)
_cell_length_c                   11.882(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      7.4
_cell_measurement_theta_min      4.3
_cell_volume                     1054.5(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2719
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.70
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  65
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     294
_refine_ls_number_reflns         1998
_refine_ls_R_factor_obs          .121
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .130
_reflns_number_observed          1998
_reflns_number_total             2597
_reflns_observed_criterion       I>0\s(I)
_cod_data_source_file            bs1022.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1054.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C9 H12 N1 O6 P1'
_cod_database_code               2006906