Conformation and crystal structures of 1-aminocyclohexaneacetic acid (β^3,3^Ac~6~c) in N-protected derivatives
Ahmad Wani, Naiem; Gupta, Vivek K.; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor; Acta Crystallographica Section E 70 (2014) 272–277; doi:10.1107/S1600536814020777

data_2240030
_publ_section_title
;
 Conformation and crystal structures of 1-aminocyclohexaneacetic acid
 (\b^3,3^Ac~6~c) in N-protected derivatives
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              272
_journal_page_last               277
_journal_paper_doi               10.1107/S1600536814020777
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H23 N O3'
_chemical_formula_moiety         'C13 H23 N1 O3'
_chemical_formula_sum            'C13 H23 N O3'
_chemical_formula_weight         241.32
_chemical_name_common            Valeroyl-beta-3-Ac6c-OH
_chemical_name_systematic
;
2-(1-Pentanamidocyclohexyl)acetic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.984(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5894(5)
_cell_length_b                   12.5007(7)
_cell_length_c                   12.3709(8)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    291
_cell_measurement_theta_max      29.1222
_cell_measurement_theta_min      3.50000
_cell_volume                     1393.66(15)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3 CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14087
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Crysalis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0999P)^2^+0.4740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                1717
_reflns_number_total             2737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zs2313sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1393.66(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240030
_cod_database_fobs_code          2240030