2-(Imidazol-1-yl)-1-(2-naphthyl)ethanone <i>O</i>-propyloxime hydrochloride
Özbey, Süheyla; Kendi, Engin; Karakurt, Arzu; Dalkara, Sevim; Acta Crystallographica Section E 58 (2002) o1269–o1271; doi:10.1107/S1600536802018962

data_2201461
_publ_section_title
;
 2-(Imidazol-1-yl)-1-(2-naphthyl)ethanone <i>O</i>-propyloxime
 hydrochloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1269
_journal_page_last               o1271
_journal_paper_doi               10.1107/S1600536802018962
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C18 H20 N3 O1 1+, Cl 1-'
_chemical_formula_moiety         'C18 H20 N3 O1 1+, Cl 1-'
_chemical_formula_sum            'C18 H20 Cl N3 O'
_chemical_formula_weight         329.82
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.967(11)
_cell_angle_beta                 107.547(13)
_cell_angle_gamma                94.120(14)
_cell_formula_units_Z            2
_cell_length_a                   8.6832(16)
_cell_length_b                   9.5662(13)
_cell_length_c                   11.3595(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      10.26
_cell_volume                     857.6(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0068
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         26.22
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.1717P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2561
_reflns_number_total             3216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6149.cif
_cod_data_source_block           I
_cod_original_cell_volume        857.6(2)
_cod_database_code               2201461
_cod_database_fobs_code          2201461