3-Chloro-<i>N</i>'-hydroxy-<i>N</i>-(1-naphthyl)benzenecarboximidamide
Sadaf Saeed; Alam, Samina; Andreas Fischer; Khan, Naeema; Acta Crystallographica Section E 62 (2006) o5363–o5364; doi:10.1107/S1600536806042747

data_2211315
_publ_section_title
;
 3-Chloro-<i>N</i>'-hydroxy-<i>N</i>-(1-naphthyl)benzenecarboximidamide
;
_journal_coeditor_code           CF2054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5363
_journal_page_last               o5364
_journal_paper_doi               10.1107/S1600536806042747
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H13 Cl N2 O'
_chemical_formula_moiety         'C17 H13 Cl N2 O'
_chemical_formula_sum            'C17 H13 Cl N2 O'
_chemical_formula_weight         296.74
_chemical_name_systematic
;
3-Chloro-N'-hydroxy-N-(1-naphthyl)benzenecarboximidamide
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.099(3)
_cell_angle_beta                 93.815(4)
_cell_angle_gamma                103.869(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7217(5)
_cell_length_b                   8.7039(4)
_cell_length_c                   11.9158(4)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      4.9
_cell_volume                     747.41(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10909
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         4.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.1831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1796
_reflns_number_total             2764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2054.cif
_cod_data_source_block           I
_cod_database_code               2211315
_cod_database_fobs_code          2211315