(8<i>S</i>)-3-(2-Deoxy-3,5-di-<i>O</i>-<i>p</i>-toluoyl-α-<small>D</small>-<i>erythro</i>-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-<i>d</i>][1,3]diazepin-8-ol
Li-Ping Gao; Ping-Dong Wu; Xiu-Rong Hu; Jian-Ming Gu; Acta Crystallographica Section E 62 (2006) o4216–o4218; doi:10.1107/S1600536806029497

data_2210797
_publ_section_title
(8<i>S</i>)-3-(2-Deoxy-3,5-di-<i>O</i>-<i>p</i>-toluoyl-\a-<small>D</small>-<i>erythro</i>-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-<i>d</i>][1,3]diazepin-8-ol
_journal_coeditor_code           TK2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4216
_journal_page_last               o4218
_journal_paper_doi               10.1107/S1600536806029497
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H28 N4 O6'
_chemical_formula_moiety         'C27 H28 N4 O6'
_chemical_formula_sum            'C27 H28 N4 O6'
_chemical_formula_weight         504.54
_chemical_name_systematic
;
(8S)-3-(2-Deoxy-3,5-di-O-p-toluoyl-\a-D-erythro-pentafuranosyl)-3,6,7,8-
tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.949(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.492(2)
_cell_length_b                   12.849(3)
_cell_length_c                   18.645(5)
_cell_measurement_reflns_used    17822
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2489.4(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24329
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       198(9)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     668
_refine_ls_number_reflns         5949
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.060
_reflns_number_gt                2974
_reflns_number_total             5949
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2068.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2489.5(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210797