(2<i>R</i>*,3<i>R</i>*,4<i>R</i>*)-<i>tert</i>-Butyl 2-(diethoxyphosphoryl)-4-nitro-3-(4-nitrophenyl)pentanoate
Krawczyk, Henryk; Albrecht Łukasz; Wojciechowski, Jakub; Wolf, Wojciech M.; Acta Crystallographica Section E 62 (2006) o2743–o2745; doi:10.1107/S1600536806020721

data_2209570
_publ_section_title
;
 (2<i>R</i>*,3<i>R</i>*,4<i>R</i>*)-<i>tert</i>-Butyl
 2-(diethoxyphosphoryl)-4-nitro-3-(4-nitrophenyl)pentanoate
;
_journal_coeditor_code           KJ2007
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2743
_journal_page_last               o2745
_journal_paper_doi               10.1107/S1600536806020721
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H29 N2 O9 P'
_chemical_formula_moiety         'C19 H29 N2 O9 P'
_chemical_formula_sum            'C19 H29 N2 O9 P'
_chemical_formula_weight         460.41
_chemical_melting_point          216
_chemical_name_systematic
;
(2R*,3R*,4R*)-tert-Butyl
2-(diethoxyphosphoryl)-4-nitro-3-(4-nitrophenyl)pentanoate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.814(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3654(4)
_cell_length_b                   9.7216(3)
_cell_length_c                   20.4966(7)
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.55
_cell_measurement_theta_min      3.78
_cell_volume                     2370.67(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25754
_diffrn_reflns_theta_full        70.70
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count \\infly
_diffrn_standards_interval_time  \\infly
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+1.8058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                4262
_reflns_number_total             4506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        2370.67(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209570
_cod_database_fobs_code          2209570