2-(Naphthalen-1-ylamino)cyclohexanol
Outouch, Rachid; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado; Acta Crystallographica Section E 67 (2011) o1628–; doi:10.1107/S1600536811021714

data_2230958
_publ_section_title
;
 2-(Naphthalen-1-ylamino)cyclohexanol
;
_journal_coeditor_code           ZL2377
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1628
_journal_paper_doi               10.1107/S1600536811021714
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H19 N O'
_chemical_formula_moiety         'C16 H19 N O'
_chemical_formula_sum            'C16 H19 N O'
_chemical_formula_weight         241.32
_chemical_name_systematic
;
2-(Naphthalen-1-ylamino)cyclohexanol
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0278(4)
_cell_length_b                   11.5910(3)
_cell_length_c                   9.5566(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      16.72
_cell_volume                     1332.33(7)
_computing_cell_refinement       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_collection       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_reduction        '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>SCHAKAL97</i>
(Keller, 1997)
;
_computing_publication_material
;
<i>SHELXL97</i> and <i>PARST95</i> (Nardelli, 1995)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4933
_diffrn_reflns_theta_full        69.85
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         3.81
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-blue
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.130
_refine_ls_extinction_coef       0.0102(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1326
_reflns_number_total             1353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2377.cif
_cod_data_source_block           I
_cod_database_code               2230958
_cod_database_fobs_code          2230958