(<i>R</i>)-2-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropanamide hemihydrate
Kolev, Tsonko; Petrova, Rosica; Spiteller, Michael; Acta Crystallographica Section E 60 (2004) o634–o636; doi:10.1107/S1600536804006361

data_2203386
_publ_section_title
;(<i>R</i>)-2-[(2-Ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropanamide
 hemihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o634
_journal_page_last               o636
_journal_paper_doi               10.1107/S1600536804006361
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H16 N2 O4, 0.5 H2 O'
_chemical_formula_moiety         'C15 H16 N2 O4, 0.5 H2 O'
_chemical_formula_sum            'C15 H27 N2 O4.5'
_chemical_formula_weight         297.3
_chemical_name_common
;
2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
;
_chemical_name_systematic
;
2-[(2-ethoxy-3,4-dioxocyclobut-1-en-1-yl)amino]-3-phenylpropaneamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.244(3)
_cell_length_b                   12.115(3)
_cell_length_c                   14.2116(19)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.12
_cell_measurement_theta_min      17.99
_cell_volume                     1583.5(7)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6597
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'not measured'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0843P)^2^+0.0866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                1854
_reflns_number_total             3261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6327.cif
_cod_data_source_block           I
_cod_original_cell_volume        1583.4(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203386
_cod_database_fobs_code          2203386