Ethyl <i>N</i>-(2-acetyl-3-oxo-1-phenylbutyl)carbamate
Volov, Alexander N.; Zamilatskov, Ilia A.; Acta Crystallographica Section E 69 (2013) o1529–; doi:10.1107/S1600536813024884

data_2238668
_publ_section_title
;
 Ethyl <i>N</i>-(2-acetyl-3-oxo-1-phenylbutyl)carbamate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1529
_journal_paper_doi               10.1107/S1600536813024884
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H19 N O4'
_chemical_formula_moiety         'C15 H19 N O4'
_chemical_formula_sum            'C15 H19 N O4'
_chemical_formula_weight         277.31
_chemical_melting_point_gt       421
_chemical_melting_point_lt       422
_chemical_name_systematic
;
Ethyl <i>N</i>-(2-acetyl-3-oxo-1-phenylbutyl)carbamate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.58(2)
_cell_angle_beta                 81.98(2)
_cell_angle_gamma                89.13(3)
_cell_formula_units_Z            2
_cell_length_a                   5.392(2)
_cell_length_b                   9.204(2)
_cell_length_c                   15.841(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.89
_cell_measurement_theta_min      31.57
_cell_volume                     770.1(4)
_computing_cell_refinement       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_collection       '<i>CAD-4 EXPRESS</i> (Enraf--Nonius, 1994)'
_computing_data_reduction        '<i>XCAD4</i> (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'<i>PLATON</i> (Spek, 2009) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4976
_diffrn_reflns_theta_full        74.88
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0677
_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^)+(0.11P)^2^+0.24P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2308
_reflns_number_gt                2057
_reflns_number_total             3176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2414.cif
_cod_data_source_block           I
_cod_database_code               2238668