An Unusual C6-Spiro-Fused Cyclouridine Derivative
Groziak, M. P.; Lin, R.; Robinson, P. D.; Acta Crystallographica Section C 51 (1995) 1204–1207; doi:10.1107/S0108270194012631

data_2003549
_publ_section_title
;
 An Unusual C6-Spiro-Fused Cyclouridine Derivative
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1207
_journal_paper_doi               10.1107/S0108270194012631
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H16 N2 O8'
_chemical_formula_sum            'C13 H16 N2 O8'
_chemical_formula_weight         328.28
_chemical_name_systematic
;
[3S,4S,5R-(1\b,3\b,6\a,7\a,12a\b)]-hexahydro-1-hydroxy-6,6-
dimethyl-3,13a:4,8-diepoxy-3H,6H-dioxolano[4,5-f]
pyrimido[6,1-c][1,4]oxazonine-10,12(11H,13H)dione
;
_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                90.0
_cell_angle_beta                 96.32(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.569(1)
_cell_length_b                   9.738(2)
_cell_length_c                   9.503(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      18.55
_cell_volume                     696.18(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       '\w/2\q scans (rate 2\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1405
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment
; H atoms riding (C---H, N---H 0.95\%A), except for H7 and H8 which
were obtained from a difference map
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1238
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1238
_reflns_number_total             1302
_reflns_observed_criterion       '[I > \s(I)]'
_cod_data_source_file            fg1041.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        696.2(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003549