<i>cyclo</i>{[(6-Amino-6-deoxy-2,3:4,5-di-<i>O</i>-isopropylidene-<small>D</small>-galactonic acid)-(<small>D</small>-Phe)]~2~}
Bream, Richard; Watkin, David; Soengas, Raquel; Fleet, George W.J.; Edwards, Alison A.; Hunter, Stuart J.; George E. Tranter; Acta Crystallographica Section E 62 (2006) o1851–o1853; doi:10.1107/S1600536806012487

data_2209002
_publ_section_title
;<i>cyclo</i>{[(6-Amino-6-deoxy-2,3:4,5-di-<i>O</i>-isopropylidene-<small>D</small>-galactonic
 acid)-(<small>D</small>-Phe)]~2~}
;
_journal_coeditor_code           SJ2038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1851
_journal_page_last               o1853
_journal_paper_doi               10.1107/S1600536806012487
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C42 H56 N4 O12'
_chemical_formula_moiety         'C42 H56 N4 O12'
_chemical_formula_sum            'C42 H56 N4 O12'
_chemical_formula_weight         808.93
_chemical_name_common
;
cyclo{[(6-amino-6-deoxy-2,3:4,5-di-O-isopropylidene-D-galactonic
acid)-(D-Phe)]~2~-}
;
_chemical_name_systematic
;
9,25-Dibenzyl-4,4,15,15,20,20,31,31-octamethyl-3,5,14,16,19,21,30,32-
octaoxa-8,11,24,27-
tetraazapentacyclo[27.3.0.0^2,6^.0^13,17^.0^18,22^]dotriacontane-
7,10,23,26-tetrone
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                77.2624(5)
_cell_angle_beta                 82.0270(5)
_cell_angle_gamma                78.2560(7)
_cell_formula_units_Z            2
_cell_length_a                   9.17550(10)
_cell_length_b                   15.4193(2)
_cell_length_c                   15.5475(2)
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2090.45(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK '
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17594
_diffrn_reflns_theta_full        26.092
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         5.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         9411
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.37P], where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                9411
_reflns_number_total             9415
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            sj2038.cif
_cod_data_source_block           3
_cod_database_code               2209002
_cod_database_fobs_code          2209002