Acyclic tethers mimicking subunits of polysaccharide ligands: selectin antagonists.
Calosso, Mickael; Tambutet, Guillaume; Charpentier, Daniel; St-Pierre, Gabrielle; Vaillancourt, Marc; Bencheqroun, Mohammed; Gratton, Jean-Philippe; Prévost, Michel; Guindon, Yvan; ACS medicinal chemistry letters 5 (2014) 1054–1059; doi:10.1021/ml500266x

data_4511662
_publ_section_title
;
 Acyclic tethers mimicking subunits of polysaccharide ligands: selectin
 antagonists.
;
_journal_issue                   9
_journal_name_full               'ACS medicinal chemistry letters'
_journal_page_first              1054
_journal_page_last               1059
_journal_paper_doi               10.1021/ml500266x
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C42 H45 N O13'
_chemical_formula_sum            'C42 H45 N O13'
_chemical_formula_weight         771.79
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 101.598(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5024(16)
_cell_length_b                   6.2258(8)
_cell_length_c                   20.953(2)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    150
_cell_measurement_theta_max      53.18
_cell_measurement_theta_min      2.15
_cell_volume                     1981.0(4)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31918
_diffrn_reflns_theta_full        60.55
_diffrn_reflns_theta_max         60.55
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2.20
_diffrn_standards_interval_time  900
_diffrn_standards_number         203
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.2711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     605
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                2070
_reflns_number_total             3171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ml500266x_si_002.cif
_cod_data_source_block           guin57
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (70
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (99
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (120
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511662.cif.
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4511662