The first synthesis of substituted azepanes mimicking monosaccharides: a new class of potent glycosidase inhibitors.
Li, Hongqing; Blériot, Yves; Chantereau, Caroline; Mallet, Jean-Maurice; Sollogoub, Matthieu; Zhang, Yongmin; Rodríguez-García, Eliazar; Vogel, Pierre; Jiménez-Barbero, Jesús; Sinaÿ, Pierre; Organic & biomolecular chemistry 2 (2004) 1492–1499; doi:10.1039/b402542c

data_7150378
_publ_section_title
;
 The first synthesis of substituted azepanes mimicking monosaccharides:
 a new class of potent glycosidase inhibitors.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1492
_journal_page_last               1499
_journal_paper_doi               10.1039/b402542c
_journal_volume                  2
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C16 H33 N1 O5 Si1 '
_chemical_formula_sum            'C16 H33 N O5 Si'
_chemical_formula_weight         347.53
_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
_audit_creation_date             04-13-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 109.04(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.575(5)
_cell_length_b                   13.478(6)
_cell_length_c                   10.641(6)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      3.3
_cell_volume                     1027.0(10)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg & Schreurs, 1989-2000)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
EvalCCD (Duisenberg & Schreurs 1990-2000)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
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_computing_structure_solution
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SIR92 (Altomare et al, 1994)
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_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type
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Enraf Nonius Kappa CCD
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4322
_diffrn_reflns_theta_full        20.733
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.025
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             380.000
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0005
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2106
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.038735
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

1.03 0.862 0.609
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0680
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2106
_reflns_number_total             2852
_reflns_threshold_expression     I>2.30u(I)
_cod_data_source_file            b402542c.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1027.1(11)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C16 H33 N1 O5 Si1 '
_cod_database_code               7150378