2-Ethyl-3-[(<i>R</i>)-2-phenylbutanamido]quinazolin-4(3<i>H</i>)-one monohydrate
El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Jones, D. Heulyn; Kariuki, Benson M.; Acta Crystallographica Section E 70 (2014) o467–; doi:10.1107/S1600536814005996

data_2239226
_publ_section_title
;
 2-Ethyl-3-[(<i>R</i>)-2-phenylbutanamido]quinazolin-4(3<i>H</i>)-one
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o467
_journal_paper_doi               10.1107/S1600536814005996
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H21 N3 O2, H2 O'
_chemical_formula_moiety         'C20 H21 N3 O2, H2 O'
_chemical_formula_sum            'C20 H23 N3 O3'
_chemical_formula_weight         353.41
_chemical_name_systematic
;
2-Ethyl-3-[(<i>R</i>)-2-phenylbutanamido]quinazolin-4(3<i>H</i>)-one
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.5910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5354(2)
_cell_length_b                   7.35290(10)
_cell_length_c                   18.1945(3)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.684
_cell_measurement_theta_min      3.638
_cell_volume                     1922.76(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and CHEMDRAW Ultra (CambridgeSoft, 2001)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13383
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.460
_diffrn_reflns_theta_min         3.638
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.358
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.3851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                3341
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5446sup1.cif
_cod_data_source_block           I
_cod_database_code               2239226
_cod_database_fobs_code          2239226
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              66566
_shelx_res_checksum              324
_shelxl_version_number           .2013