(1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-<i>exo</i>-2-Cyano-<i>exo</i>-3-[(<i>S</i>)-1,2-dibenzyloxyethyl]-<i>exo</i>-5-iodobicyclo[2.2.1]heptane-<i>endo</i>-2,6-carbolactone
Alías, Miriam; Buñuel, Elena; Cativiela, Carlos; Díaz-de-Villegas, María D.; Gálvez, José A.; Acta Crystallographica Section C 55 (1999) 1009–1012; doi:10.1107/S010827019900222X

data_2008579
_publ_section_title
(1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-<i>exo</i>-2-Cyano-<i>exo</i>-3-[(<i>S</i>)-1,2-dibenzyloxyethyl]-<i>exo</i>-5-iodobicyclo[2.2.1]heptane-<i>endo</i>-2,6-carbolactone
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1009
_journal_page_last               1012
_journal_paper_doi               10.1107/S010827019900222X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C25 H24 I N O4'
_chemical_formula_weight         529.35
_chemical_name_systematic
;
(1R,2R,3S,4S,5S,6S)-exo-3-[(S)-1,2-dibenzyloxyethyl]-exo-2-cyano-endo-6-
hydroxy-exo-5-iodobicyclo[2.2.1]heptane-endo-2-carboxylic Acid Lactone.
;
_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                 95.500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4250(10)
_cell_length_b                   7.8950(10)
_cell_length_c                   21.883(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.92
_cell_measurement_theta_min      6.00
_cell_volume                     1104.9(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1993)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5013
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.652
_refine_ls_abs_structure_details 'Flack (1983). Friedel pairs = 1983'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4315
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3886
_reflns_number_total             4315
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            jz1323.cif
_cod_data_source_block           miriam
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008579