(4<i>R</i>,5<i>R</i>)-2-(<i>N</i>-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-<i>O</i>-acetyl-<small>D</small>-<i>manno</i>-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene at 150K
Diánez, María Jesús; Estrada, María Dolores; López-Castro, Amparo; Pérez-Garrido, Simeón; Acta Crystallographica Section E 57 (2001) o1255–o1257; doi:10.1107/S1600536801019559

data_2200789
_publ_section_title
;(4<i>R</i>,5<i>R</i>)-2-(<i>N</i>-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-<i>O</i>-acetyl-<small>D</small>-<i>manno</i>-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene
 at 150K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1255
_journal_page_last               o1257
_journal_paper_doi               10.1107/S1600536801019559
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C40 H43 N3 O13 S'
_chemical_formula_moiety         'C40 H43 N3 O13 S'
_chemical_formula_sum            'C40 H43 N3 O13 S'
_chemical_formula_weight         805.83
_chemical_melting_point          459.0(10)
_chemical_name_systematic
;
(4R,5R)-2-(N-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-O-acetyl-D-
manno-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene
;
_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                90.00
_cell_angle_beta                 94.650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.575(3)
_cell_length_b                   10.434(8)
_cell_length_c                   12.217(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     1978.8(16)
_computing_cell_refinement
;
SET4 (de Boer & Duissenberg, 1984) and CELDIM (in CAD4; Retting, 1989)
;
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY76 System (Stewart et al., 1976)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    .0369
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5025
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .24
_refine_diff_density_max         .290
_refine_diff_density_min         -.675
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          .0544
_refine_ls_R_factor_gt           .0413
_refine_ls_shift/su_max          .029
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0726P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1076
_reflns_number_gt                4290
_reflns_number_total             5019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6070.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '458-460' was changed to '459.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '458-460' was changed to '459.0(10)'
- the average value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200789
_cod_database_fobs_code          2200789