<i>N</i>^1^-(4-<i>tert</i>-Butylphenyl)-<i>N</i>^2^-hydroxy-α-oxo-α-phenylacetamidine and <i>N</i>^2^-hydroxy-<i>N</i>^1^-(4-nitrophenyl)-α-oxo-α-phenylacetamidine hemihydrate
Soylu, Serkan; Taş, Murat; Saraçoĝlu, Hanife; Batı, Hümeyra; Çalıs̨kan, Nezihe; Büyükgüngör, Orhan; Acta Crystallographica Section C 60 (2004) o702–o704; doi:10.1107/S0108270104017366

data_2014161
_publ_section_title
;<i>N</i>^1^-(4-<i>tert</i>-Butylphenyl)-<i>N</i>^2^-hydroxy-\a-oxo-\a-phenylacetamidine
 and
 <i>N</i>^2^-hydroxy-<i>N</i>^1^-(4-nitrophenyl)-\a-oxo-\a-phenylacetamidine
 hemihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o702
_journal_page_last               o704
_journal_paper_doi               10.1107/S0108270104017366
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C14 H11 N3 O4 , 0.5H2 O'
_chemical_formula_moiety         'C14 H11 N3 O4 , 0.5H2 O'
_chemical_formula_sum            'C14 H12 N3 O4.5'
_chemical_formula_weight         294.27
_chemical_name_systematic
;
N^1^-(4-nitrophenyl)-N^2^-hydroxy-\a-oxo-\a-phenylacetamidine hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.080(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.8298(5)
_cell_length_b                   15.5454(15)
_cell_length_c                   26.097(2)
_cell_measurement_reflns_used    5334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      1.52
_cell_volume                     2768.9(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_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_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \f
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0364
_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^)+(0.005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                1986
_reflns_number_total             4876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1061.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2769.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014161