Chiral Hydroxylamines. II. (1<i>R</i>,2<i>R</i>)-<i>N</i>-Benzyl-<i>N</i>-[(3-<i>tert</i>-butoxycarbonyl-2,2-dimethyloxazol-4-yl)(furan-2-yl)methyl]hydroxylamine
Merino, P.; Merchan, F. L.; Tejero, T.; Lanaspa, A.; Acta Crystallographica Section C 52 (1996) 2536–2538; doi:10.1107/S0108270196005185

data_2005536
_publ_section_title
;Chiral Hydroxylamines. II.
 (1<i>R</i>,2<i>R</i>)-<i>N</i>-Benzyl-<i>N</i>-[(3-<i>tert</i>-butoxycarbonyl-2,2-dimethyloxazol-4-yl)(furan-2-yl)methyl]hydroxylamine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2536
_journal_page_last               2538
_journal_paper_doi               10.1107/S0108270196005185
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H30 N2 O5'
_chemical_formula_weight         402.48
_chemical_melting_point          385
_chemical_name_systematic
;
  (1R,2R)-N-Benzyl-N-[(N-tert-butoxycarbonyl-2,2-dimethyloxazol-4-yl)-
  (furan-2-yl)methyl]hydroxylamine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3140(10)
_cell_length_b                   12.4250(10)
_cell_length_c                   14.855(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     2272.8(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXTL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'Profile data from 2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2256
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        3.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'riding mode [except H(O)]'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         0.1030
_reflns_number_observed          2007
_reflns_number_total             2092
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1237.cif
_cod_data_source_block           ser1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '385 K' was changed to '385' - the
value should be numeric and without a unit
designator.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

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^)+(0.0702P)^2^+0.2834P] 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^)+(0.0702P)^2^+0.2834P] 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               2005536