2-(Phenylaminomethylidene)cyclohexane-1,3-dione
Viktor Kettmann; Jan Lokaj; Viktor Milata; Milan Marko; Magdaléna Štvrtecká; Acta Crystallographica Section C 60 (2004) o252–o254; doi:10.1107/S0108270104003610

data_2014031
_publ_section_title
;
 2-(Phenylaminomethylidene)cyclohexane-1,3-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o252
_journal_page_last               o254
_journal_paper_doi               10.1107/S0108270104003610
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C13 H13 N1 O2'
_chemical_formula_moiety         'C13 H13 N1 O2'
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.24
_chemical_melting_point          434
_chemical_name_systematic
;
2-(phenylaminomethylidene)cyclohexane-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.17(3)
_cell_angle_beta                 93.85(3)
_cell_angle_gamma                107.96(4)
_cell_formula_units_Z            2
_cell_length_a                   5.678(2)
_cell_length_b                   8.424(3)
_cell_length_c                   12.404(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     550.8(4)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Siemens, 1991) '
_computing_data_reduction        'XSCANS '
_computing_molecular_graphics    'PLUTON (Spek, 1992) '
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4 diffractometer '
_diffrn_measurement_method       \w/2\q
_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  0.0365
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4085
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                1818
_reflns_number_total             3188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1643.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H13 N1 O2'
_cod_database_code               2014031
_cod_database_fobs_code          2014031