(<i>S</i>)-2-Amino-2-(2-chlorophenyl)cyclohexanone
Biermann, Manfred; Hardcastle, Kenneth I.; Moskalev, Nikolai V.; Crooks, Peter A.; Acta Crystallographica Section E 67 (2011) o936–; doi:10.1107/S1600536811009950

data_2229775
_publ_section_title
;
 (<i>S</i>)-2-Amino-2-(2-chlorophenyl)cyclohexanone
;
_journal_coeditor_code           NK2080
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o936
_journal_paper_doi               10.1107/S1600536811009950
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H14 Cl N O'
_chemical_formula_moiety         'C12 H14 Cl N O'
_chemical_formula_sum            'C12 H14 Cl N O'
_chemical_formula_weight         223.69
_chemical_name_common            S-Norketamine
_chemical_name_systematic
;
(<i>S</i>)-2-Amino-2-(2-chlorophenyl)cyclohexanone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.2437(5)
_cell_length_b                   7.4244(5)
_cell_length_c                   20.4794(15)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.60
_cell_measurement_theta_min      4.32
_cell_volume                     1101.38(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3449
_diffrn_reflns_theta_full        64.70
_diffrn_reflns_theta_max         64.70
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.3753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.148
_refine_ls_abs_structure_details 'Flack (1983), 545 Friedel pairs'
_refine_ls_abs_structure_Flack   0.060(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0302P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1521
_reflns_number_total             1538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2080.cif
_cod_data_source_block           I
_cod_database_code               2229775
_cod_database_fobs_code          2229775