Racemic 3,5-dichloro-2-{[(1-phenylethyl)imino]methyl}phenol
Akitsu, Takashiro; Takeuchi, Yuiri; Einaga, Yasuaki; Acta Crystallographica Section C 60 (2004) o801–o802; doi:10.1107/S0108270104017354

data_2014478
_publ_section_title
;
 Racemic 3,5-dichloro-2-{[(1-phenylethyl)imino]methyl}phenol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o801
_journal_page_last               o802
_journal_paper_doi               10.1107/S0108270104017354
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H13 Cl2 N O'
_chemical_formula_moiety         'C15 H13 Cl2 N O'
_chemical_formula_sum            'C15 H13 Cl2 N O'
_chemical_formula_weight         294.16
_chemical_name_systematic
;
3,5-dichloro-2-{[(1-phenylethyl)imino]methyl}phenol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.395(8)
_cell_length_b                   9.463(5)
_cell_length_c                   15.571(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.0
_cell_volume                     2880(2)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_number            3867
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1216.0
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
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_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.064P)^2^+1.9396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                1468
_reflns_number_total             3323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1070.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014478
_cod_database_fobs_code          2014478