Two new conformationally restricted 4,5-dihydroxynorvaline analogues with a norbornane skeleton
Buñuel, Elena; Cativiela, Carlos; Díaz-de-Villegas, María D.; Gálvez, José A.; Acta Crystallographica Section C 56 (2000) 587–591; doi:10.1107/S0108270100001645

data_2010916
_publ_section_title
;
 Two new conformationally restricted 4,5-dihydroxynorvaline analogues
 with a norbornane skeleton
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              587
_journal_page_last               591
_journal_paper_doi               10.1107/S0108270100001645
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H23 N O5'
_chemical_formula_weight         333.37
_chemical_name_systematic
;
methyl (1S,2S,3R,4R)-2-benzamido-3-(1,2-dihydroxyethyl)bicyclo
[2.2.1]heptane-2-carboxylate
;
_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                 106.570(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.323(5)
_cell_length_b                   18.038(5)
_cell_length_c                   10.968(5)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      7.19
_cell_volume                     1767.9(13)
_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
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .10
_refine_diff_density_max         .129
_refine_diff_density_min         -.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3213
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2274
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1375.cif
_cod_data_source_block           exoI
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010916
_cod_database_fobs_code          2010916