Crystal structure of (2S,3S,4S,5S, Z)-2,3,5,6-tetrakis(benzyloxy)-4-hydroxyhexanal oxime, C34H37NO6
Zhang, Nuo; Guo, Shuo-Nan; Du, Liang-Qi; Ren, Xiao-Yu; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1035–1037; doi:10.1515/ncrs-2023-0174

data_8107653
_publ_section_title
;
 Crystal structure of (2S,3S,4S,5S,
 Z)-2,3,5,6-tetrakis(benzyloxy)-4-hydroxyhexanal oxime, C34H37NO6
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1035
_journal_page_last               1037
_journal_paper_doi               10.1515/ncrs-2023-0174
_journal_volume                  238
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C34 H37 N O6'
_chemical_formula_sum            'C34 H37 N O6'
_chemical_formula_weight         555.64
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                71.103(10)
_cell_angle_beta                 89.519(11)
_cell_angle_gamma                74.154(11)
_cell_formula_units_Z            1
_cell_length_a                   6.398(6)
_cell_length_b                   10.779(10)
_cell_length_c                   12.030(11)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.17
_cell_volume                     752.2(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[2]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[2]'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)[3]'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)[3]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD[1]'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6937
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_min         1.796
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1718 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.730
_reflns_number_gt                4584
_reflns_number_total             6172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0174_suppl_001.cif
_cod_data_source_block           P4_2_0m_a
_cod_original_cell_volume        752.1(12)
_cod_database_code               8107653
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4A(0.116) H6(0.111) H1(0.073) H2(0.089) H3(0.097) H4(0.106)
 H5(0.086) H7A(0.076) H7B(0.076) H8A(0.058) H10A(0.057) H11A(0.067) H11B(0.067)
 H13(0.08) H14(0.107) H15(0.112) H16(0.108) H17(0.079) H19(0.073) H20A(0.086)
 H20B(0.086) H21A(0.098) H21B(0.098) H23(0.088) H24(0.109) H25(0.117)
 H26(0.124) H27(0.104) H28A(0.08) H28B(0.08) H30(0.081) H31(0.095) H32(0.093)
 H33(0.085) H34(0.075)
 Fixed X: H4A(0.443616) H6(-0.509452) H1(0.491193) H2(0.527978) H3(0.217209)
 H4(-0.120484) H5(-0.153823) H7A(-0.007793) H7B(0.217153) H8A(0.026654)
 H10A(0.150657) H11A(0.165365) H11B(0.337935) H13(0.310555) H14(0.542361)
 H15(0.835425) H16(0.896847) H17(0.664789) H19(0.639934) H20A(0.905371)
 H20B(0.83281) H21A(0.899021) H21B(1.033691) H23(0.811032) H24(0.993585)
 H25(1.352814) H26(1.529392) H27(1.351725) H28A(0.282475) H28B(0.464796)
 H30(0.385812) H31(0.153835) H32(-0.208567) H33(-0.341591) H34(-0.108763)
 Fixed Y: H4A(0.310082) H6(0.729386) H1(0.917588) H2(0.989454) H3(1.087708)
 H4(1.111766) H5(1.046666) H7A(0.950423) H7B(0.975013) H8A(0.735502)
 H10A(0.498208) H11A(0.411913) H11B(0.325059) H13(0.201766) H14(0.10872)
 H15(0.184028) H16(0.360001) H17(0.456099) H19(0.401921) H20A(0.326088)
 H20B(0.486366) H21A(0.380842) H21B(0.407696) H23(0.135291) H24(-0.091671) H25(-
 0.163216) H26(-0.00179) H27(0.225148) H28A(0.739621) H28B(0.622288)
 H30(0.538776) H31(0.547459) H32(0.653325) H33(0.763003) H34(0.759096)
 Fixed Z: H4A(0.624177) H6(0.186082) H1(0.370184) H2(0.526168) H3(0.603605)
 H4(0.522454) H5(0.362644) H7A(0.219937) H7B(0.182875) H8A(0.389173)
 H10A(0.421186) H11A(0.257767) H11B(0.36611) H13(0.201653) H14(0.083301)
 H15(0.023807) H16(0.073233) H17(0.190964) H19(0.440031) H20A(0.584967)
 H20B(0.548454) H21A(0.844858) H21B(0.734726) H23(0.789624) H24(0.864127)
 H25(0.933199) H26(0.924048) H27(0.848137) H28A(0.572718) H28B(0.663545)
 H30(0.864268) H31(1.009112) H32(0.961922) H33(0.767561) H34(0.622597)
;
_shelx_res_checksum              25517
_shelx_hkl_checksum              4396
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'