Diastereomers (<i>R</i>~C~,<i>S</i>~P~)- and (<i>R</i>~C~,<i>R</i>~P~)-<i>S</i>-methyl <i>P</i>-(3-azidopropyl)-<i>N</i>-[(1<i>R</i>)-1-phenylethyl]phosphonamidothioate
Guo, Lilu; Thompson, Charles M.; Twamley, Brendan; Acta Crystallographica Section C 65 (2009) o179–o182; doi:10.1107/S0108270109009792

data_2017029
_publ_section_title
;Diastereomers (<i>R</i>~C~,<i>S</i>~P~)- and
 (<i>R</i>~C~,<i>R</i>~P~)-<i>S</i>-methyl
 <i>P</i>-(3-azidopropyl)-<i>N</i>-[(1<i>R</i>)-1-phenylethyl]phosphonamidothioate
;
_journal_coeditor_code           EM3024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o179
_journal_page_last               o182
_journal_paper_doi               10.1107/S0108270109009792
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C12 H19 N4 O P S'
_chemical_formula_moiety         'C12 H19 N4 O P S'
_chemical_formula_sum            'C12 H19 N4 O P S'
_chemical_formula_weight         298.34
_chemical_name_common            '175-25 no.1'
_chemical_name_systematic
;
(<i>R</i>~C~,<i>S</i>~P~)-<i>S</i>-methyl <i>P</i>-(3-azidopropyl)-\
<i>N</i>-[(1<i>R</i>)-1-phenylethyl]phosphonamidothioate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1896(2)
_cell_length_b                   12.1755(4)
_cell_length_c                   23.6534(8)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.40
_cell_volume                     1494.56(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus  (Bruker, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Version 6.14; Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22210
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details 'Flack (1983), 1418 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.8071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3317
_reflns_number_total             3437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3024.cif
_cod_data_source_block           I
_cod_database_code               2017029
_cod_database_fobs_code          2017029