The Ribonucleotide Reductase R1 Inhibitor <i>N</i>-Acetyl-<i>N</i>,<i>O</i>-di(propylcarbamoyl)hydroxylamine, an Analogue of Caracemide
B. B. Nielsen; K. Frydenvang; I. K. Larsen; Acta Crystallographica Section C 52 (1996) 387–390; doi:10.1107/S0108270195012236

data_2004460
_publ_section_title
;
 The Ribonucleotide Reductase R1 Inhibitor
 <i>N</i>-Acetyl-<i>N</i>,<i>O</i>-di(propylcarbamoyl)hydroxylamine, an
 Analogue of Caracemide
;
_journal_coeditor_code           AB1290
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               390
_journal_paper_doi               10.1107/S0108270195012236
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H19 N3 O4'
_chemical_formula_sum            'C10 H19 N3 O4'
_chemical_formula_weight         245.28
_chemical_melting_point          .314E-305
_chemical_name_common            N-acetyl-N,O-di(propylcarbamoyl)hydroxylamine
_chemical_name_systematic
;
N-[(propylamino)carbonyl]-N-{[(propylamino)carbonyl]oxy}-acetamide.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.07(1)
_cell_angle_beta                 89.71(2)
_cell_angle_gamma                79.45(2)
_cell_formula_units_Z            4
_cell_length_a                   4.944(2)
_cell_length_b                   13.005(2)
_cell_length_c                   20.234(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      16.97
_cell_volume                     1274.2(6)
_computing_data_reduction        'DREADD (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5882
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       pinacoidal
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.917
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_obs          0.0698
_refine_ls_shift/esd_max         0.130
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0826P)^2^ + 2.5401P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1958
_refine_ls_wR_factor_obs         0.1755
_reflns_number_observed          4600
_reflns_number_total             5345
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1290.cif
_cod_data_source_block           procar
_cod_database_code               2004460