Chemical and Biomedical Motifs of the Reactions of Hydroxymethylphosphines with Amines, Amino Acids, and Model Peptides
Douglas E. Berning; Kattesh V. Katti; Charles L. Barnes; Wynn A. Volkert; Journal of the American Chemical Society 121 (1999) 1658–1664; doi:10.1021/ja9827604

data_4116330
_publ_contact_author
;
Kattesh V. Katti
Missouri University Research Reactor
University of Missouri
Columbia, MO 65211
;
_publ_section_title
;
 Chemical and Biomedical Motifs of the Reactions of
 Hydroxymethylphosphines with Amines, Amino Acids, and Model Peptides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1658
_journal_page_last               1664
_journal_paper_doi               10.1021/ja9827604
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C14 H19 N2 O4 P2 Cl '
_chemical_formula_sum            'C14 H19 Cl N2 O4 P2'
_chemical_formula_weight         376.71
_chemical_name_common            HMPB(gly)2
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.816(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.573(1)
_cell_length_b                   13.279(1)
_cell_length_c                   10.653(1)
_cell_measurement_reflns_used    3502
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      5.00
_cell_volume                     1817.4(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P -1    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3502
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             785.53
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1206
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0009F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.055
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1206
_reflns_number_total             1274
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ja9827604_4.cif
_cod_data_source_block           DB-IV-25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0009F^2^)' 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^(F)+0.0009F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H19 N2 O4 P2 Cl '
_cod_database_code               4116330