<i>N</i>,<i>N</i>'-(Phenyliminodimethylene)diprop-2-enamide hemihydrate
Tamilvendan, Dhanapal; Venkatesa Prabhu, Ganesan; Fronczek, Frank R.; Vembu, Nagarajan; Acta Crystallographica Section E 65 (2009) o1343–; doi:10.1107/S1600536809017784

data_2222100
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(Phenyliminodimethylene)diprop-2-enamide
 hemihydrate
;
_journal_coeditor_code           LH2820
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1343
_journal_paper_doi               10.1107/S1600536809017784
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H17 N3 O2, 0.5H2 O1'
_chemical_formula_moiety         'C14 H17 N3 O2, 0.5(H2 O1)'
_chemical_formula_sum            'C14 H18 N3 O2.5'
_chemical_formula_weight         268.31
_chemical_melting_point          398
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-(Phenyliminodimethylene)diprop-2-enamide hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.074(2)
_cell_length_b                   9.8366(15)
_cell_length_c                   16.316(2)
_cell_measurement_reflns_used    34434
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.5
_cell_volume                     2740.3(6)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       '\w and \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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9467
_diffrn_reflns_theta_full        32.96
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0597P)^2^+0.7128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                3885
_reflns_number_total             5065
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2820.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H18 N3 O2.50'
_cod_database_code               2222100
_cod_database_fobs_code          2222100