The Antifungal Agent 1-[2-(4-Chlorobenzylamino)benzyl]-1<i>H</i>-imidazole
Ettorre, Alessandro; Biava, Mariangela; Fioravanti, Rossella; Porretta, Giulio Cesare; Acta Crystallographica Section C 53 (1997) 761–762; doi:10.1107/S0108270197000784

data_2006170
_publ_section_title
;
 The Antifungal Agent
 1-[2-(4-Chlorobenzylamino)benzyl]-1<i>H</i>-imidazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              761
_journal_page_last               762
_journal_paper_doi               10.1107/S0108270197000784
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H16 Cl N3'
_chemical_formula_sum            'C17 H16 Cl N3'
_chemical_formula_weight         297.78
_chemical_name_systematic
N-(4-chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)aniline
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.728(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0650(10)
_cell_length_b                   5.614(2)
_cell_length_c                   24.225(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      79.82
_cell_measurement_theta_min      78.48
_cell_volume                     1504.7(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       MSC/AFC
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_source         'RIGAKU AFC5 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2805
_diffrn_reflns_theta_max         62.1
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type
'empirical via \y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.657
_refine_ls_goodness_of_fit_obs   0.657
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2376
_refine_ls_R_factor_obs          .0441
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1754P)^2^+1.4443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1531
_refine_ls_wR_factor_obs         .1531
_reflns_number_observed          2157
_reflns_number_total             2377
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1428.cif
_cod_data_source_block           Ettorre
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1754P)^2^+1.4443P] 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^)+(0.1754P)^2^+1.4443P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006170