6-[<i>N</i>-(2-Hydroxyphenyl)aminomethylene]cyclohexa-2,4-dien-1-one
Alok K. Mukherjee; Rajib Lal De; Indrajit Banerjee; Chitra Samanta; Nirmalya P. Nayak; Acta Crystallographica Section C 55 (1999) 407–410; doi:10.1107/S0108270198013912

data_2008265
_publ_section_title
;
 6-[<i>N</i>-(2-Hydroxyphenyl)aminomethylene]cyclohexa-2,4-dien-1-one
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               410
_journal_paper_doi               10.1107/S0108270198013912
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C13 H11 N1 O2'
_chemical_formula_moiety         'C13 H11 N1 O2'
_chemical_formula_structural     'C13 H11 N1 O2'
_chemical_formula_sum            'C13 H11 N O2'
_chemical_formula_weight         213.23
_chemical_name_common
;
 6-[N-(2-Hydroxyphenyl)aminomethylene]cyclohexa-2,4-dien-1-one
;
_chemical_name_systematic
;
 6-[N-(2-Hydroxyphenyl)aminomethylene]cyclohexa-2,4-dien-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                110.350(10)
_cell_angle_beta                 89.90(2)
_cell_angle_gamma                103.020(10)
_cell_formula_units_Z            4
_cell_length_a                   9.034(2)
_cell_length_b                   10.1550(10)
_cell_length_c                   12.368(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75
_cell_measurement_theta_min      4
_cell_volume                     1032.8(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN-88 (Debaerdemaeker et al., 1988)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3863
_diffrn_reflns_theta_max         74.84
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   'empirical (North et al., 1968)'
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.294
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0499
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1316
_refine_ls_wR_factor_obs         0.1248
_reflns_number_observed          3148
_reflns_number_total             3676
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1241.cif
_cod_data_source_block           salicyladimines
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^)+(
0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[s^2^(Fo^2^)+( 0.0948P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C13 H11 N1 O2'
_cod_database_code               2008265