<i>N</i>,<i>N</i>-Dicyclohexyl-2-iodoacetamide
Cho, Hyeon Mo; Moore, Jeffrey S.; Wilson, Scott R.; Acta Crystallographica Section E 61 (2005) o3769–o3770; doi:10.1107/S1600536805033064

data_2207295
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexyl-2-iodoacetamide
;
_journal_coeditor_code           LH6518
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3769
_journal_page_last               o3770
_journal_paper_doi               10.1107/S1600536805033064
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H24 I N O'
_chemical_formula_moiety         'C14 H24 I N O'
_chemical_formula_sum            'C14 H24 I N O'
_chemical_formula_weight         349.24
_chemical_name_systematic
;
N,N-Dicyclohexyl-2-iodoacetamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.576(2)
_cell_length_b                   11.049(2)
_cell_length_c                   12.907(3)
_cell_measurement_reflns_used    939
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      3.10
_cell_volume                     1508.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  484
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_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL/XPREP; Bruker, 2001)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.513
_refine_ls_abs_structure_details 'Flack (1983),  1569 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(16)
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                3273
_reflns_number_total             3702
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_cod_database_fobs_code          2207295