<i>tert</i>-Butyl <i>N</i>-{2-[<i>N</i>-(<i>N</i>,<i>N</i>'-dicyclohexylureidocarbonylethyl)carbamoyl]prop-2-yl}carbamate
Banerjee, Rahul; Maji, Samir Kumar; Banerjee, Arindam; Acta Crystallographica Section C 56 (2000) 1120–1121; doi:10.1107/S0108270100007447

data_2011303
_publ_section_title
;<i>tert</i>-Butyl
 <i>N</i>-{2-[<i>N</i>-(<i>N</i>,<i>N</i>'-dicyclohexylureidocarbonylethyl)carbamoyl]prop-2-yl}carbamate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1120
_journal_page_last               1121
_journal_paper_doi               10.1107/S0108270100007447
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C25 H44 N4 O5'
_chemical_formula_sum            'C25 H44 N4 O5'
_chemical_formula_weight         480.64
_chemical_name_systematic
;Tert-butyloxycarbonyl-alpha-amino isobutyryl -
 beta-Alanyl - N, (N,N'-dicyclohexyl)-urea.
;
_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                78.13(2)
_cell_angle_beta                 83.740(10)
_cell_angle_gamma                65.590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9960(10)
_cell_length_b                   10.933(2)
_cell_length_c                   14.385(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1400.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type
;
 CAD4 Enraf-Nonius 4-Circle
 automatic diffractometer
;
_diffrn_measurement_method       '2\w scan mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0419
_diffrn_reflns_av_sigmaI/netI    .0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5941
_diffrn_reflns_theta_full        74.68
_diffrn_reflns_theta_max         74.68
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  60min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      1.14
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          .88
_exptl_crystal_size_mid          .63
_exptl_crystal_size_min          .50
_refine_diff_density_max         .169
_refine_diff_density_min         -.206
_refine_ls_extinction_coef       .0110(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0576
_refine_ls_R_factor_gt           .0461
_refine_ls_shift/su_max          .013
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1390
_reflns_number_gt                4579
_reflns_number_total             5622
_reflns_threshold_expression     Fo>4\s(Fo)
_cod_data_source_file            de1142.cif
_cod_data_source_block           I
_cod_database_code               2011303
_cod_database_fobs_code          2011303