2-[(Phenylcarbamoyl)amino]butyl <i>N</i>-phenylcarbamate
Mohamed, Shaaban K.; Bogdanović, Goran A.; Akkurt, Mehmet; Abdelhamid, Antar A.; Younes, Sabry H. H.; Acta Crystallographica Section E 68 (2012) o2905–; doi:10.1107/S1600536812038081

data_2236318
_publ_section_title
;
 2-[(Phenylcarbamoyl)amino]butyl <i>N</i>-phenylcarbamate
;
_journal_coeditor_code           HG5248
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2905
_journal_paper_doi               10.1107/S1600536812038081
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H21 N3 O3'
_chemical_formula_moiety         'C18 H21 N3 O3'
_chemical_formula_sum            'C18 H21 N3 O3'
_chemical_formula_weight         327.38
_chemical_name_systematic
;
2-[(Phenylcarbamoyl)amino]butyl <i>N</i>-phenylcarbamate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 123.570(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.722(5)
_cell_length_b                   22.297(3)
_cell_length_c                   9.109(3)
_cell_measurement_reflns_used    838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.4955
_cell_measurement_theta_min      3.9619
_cell_volume                     1814.5(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Sapphire3, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2915
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         72.65
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                1264
_reflns_number_total             1676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5248.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2236318
_cod_database_fobs_code          2236318