Methyl {1-[2,3-<i>O</i>-isopropylidene-5-<i>O</i>-(4-nitrobenzoyl)-α-<small>D</small>-ribofuranosyl]-4-methoxycarbonyl-1<i>H</i>-1,2,3-triazol-5-yl}acetate
Leban, Ivan; Štimac, Anton; Kobe, Jože; Giester, Gerald; Acta Crystallographica Section C 56 (2000) 890–891; doi:10.1107/S0108270100005394

data_2011132
_publ_section_title
;Methyl
 {1-[2,3-<i>O</i>-isopropylidene-5-<i>O</i>-(4-nitrobenzoyl)-\a-<small>D</small>-ribofuranosyl]-4-methoxycarbonyl-1<i>H</i>-1,2,3-triazol-5-yl}acetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              890
_journal_page_last               891
_journal_paper_doi               10.1107/S0108270100005394
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C22 H24 N4 O11'
_chemical_formula_weight         520.45
_chemical_melting_point          205.0(10)
_chemical_name_systematic
;
methyl {1-[2,3-O-isopropylidene-5-O-(4-nitrobenzoyl)-\a-D-
ribofuranosyl]-4-methoxycarbonyl-1,2,3-triazol-5-yl} acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.845(2)
_cell_length_b                   9.931(2)
_cell_length_c                   27.325(5)
_cell_measurement_reflns_used    28700
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2400.2(8)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
KappaCCD Reference Manual (Nonius, 1998)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971), PLATON (Spek, 1998), ORTEP-3 (Farrugia, 1999)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method
;301 frames in 5 sets of \w scans. Rotation/frame=2\%.
Crystal-detector distance=45 mm. Measuring time=200 s/\%.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    .117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      1.42(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needles
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .13
_refine_diff_density_max         .535
_refine_diff_density_min         -.243
_refine_ls_extinction_coef       .0067(16)
_refine_ls_extinction_method     SHELXL-97
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          .0557
_refine_ls_R_factor_gt           .0491
_refine_ls_shift/su_max          .038
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.5179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1221
_reflns_number_gt                2111
_reflns_number_total             2358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1388.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '204-206' was changed to '205.0(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 '204-206' was changed to '205.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.5179P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.5179P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011132
_cod_database_fobs_code          2011132