6-(2-Chloroacetamido)hexanoic acid
Gastone, Carolina; Puiggalí, Jordi; Font-Bardia, Mercè; Urpí, Lourdes; Acta Crystallographica Section C 62 (2006) o498–o500; doi:10.1107/S0108270106022827

data_2015474
_publ_section_title
;
 6-(2-Chloroacetamido)hexanoic acid
;
_journal_coeditor_code           DN3018
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o498
_journal_page_last               o500
_journal_paper_doi               10.1107/S0108270106022827
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H14 Cl N O3'
_chemical_formula_moiety         'C8 H14 Cl N O3'
_chemical_formula_sum            'C8 H14 Cl N O3'
_chemical_formula_weight         207.65
_chemical_melting_point          359
_chemical_name_common
;
N-chloroacetyl-6-aminohexanoic acid
;
_chemical_name_systematic
;
6-(2-Chloroacetamido)hexanoic acid
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.149(4)
_cell_length_b                   5.139(4)
_cell_length_c                   14.498(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     2028.9(17)
_computing_cell_refinement       'CAD-4 Software (Kiers, 1994)'
_computing_data_collection       'CAD-4 Software (Kiers, 1994)'
_computing_data_reduction        'WinGX-PC (Version 1.64.05; Farrugia, 1999)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and WinGX-PC'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3057
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.254
_refine_ls_abs_structure_details 'Flack (1983), 97 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0720P)^2^+0.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                2118
_reflns_number_total             3057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015474
_cod_database_fobs_code          2015474