Chiral α-Aminoxy Acid/Achiral Cyclopropane α-Aminoxy Acid Unit as a Building Block for Constructing the α N-O Helix
Dan Yang; Xiao-Wei Chang; Dan-Wei Zhang; Ze-Feng Jiang; Ke-Sheng Song; Yu-Hui Zhang; Nian-Yong Zhu; Lin-Hong Weng; Min-Qin Chen; Journal of Organic Chemistry 75 (2010) 4796–4805; doi:10.1021/jo100810m

data_4025538
_publ_section_title
;
 Chiral \a-Aminoxy Acid/Achiral Cyclopropane \a-Aminoxy Acid Unit as a
 Building Block for Constructing the \a N-O Helix
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4796
_journal_page_last               4805
_journal_paper_doi               10.1021/jo100810m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C19 H10 O3'
_chemical_formula_sum            'C13 H24 N2 O3'
_chemical_formula_weight         256.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-04-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.348(8)
_cell_length_b                   8.973(2)
_cell_length_c                   23.854(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6344(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.572
_diffrn_measured_fraction_theta_max 0.572
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7354
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                1494
_reflns_number_total             2839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100810m_si_001.cif
_cod_data_source_block           mar1507a
_cod_original_cell_volume        6343(2)
_cod_database_code               4025538