<i>N</i>-[4-(Phenyliminomethyl)phenyl]acetamide 0.67-hydrate
Mahmud, Tariq; Thebo, Khalid H.; Rehman, Rabia; Malik, Mohammad A.; Helliwell, Madeleine; Acta Crystallographica Section E 66 (2010) o2781–; doi:10.1107/S1600536810039656

data_2227537
_publ_section_title
;
 <i>N</i>-[4-(Phenyliminomethyl)phenyl]acetamide 0.67-hydrate
;
_journal_coeditor_code           HB5642
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2781
_journal_paper_doi               10.1107/S1600536810039656
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 N2 O, 0.67H2 O'
_chemical_formula_moiety         'C15 H14 N2 O, 0.67(H2 O)'
_chemical_formula_sum            'C15 H15.33333 N2 O1.666667'
_chemical_formula_weight         250.29
_chemical_name_systematic
;
<i>N</i>-[4-(Phenyliminomethyl)phenyl]acetamide 0.67-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.244(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   21.328(4)
_cell_length_b                   17.797(3)
_cell_length_c                   23.021(4)
_cell_measurement_reflns_used    766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.90
_cell_volume                     7769(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1762
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40121
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         13696
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.1928
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                4483
_reflns_number_total             13696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5642.cif
_cod_data_source_block           I
_cod_original_cell_volume        7769(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227537
_cod_database_fobs_code          2227537