Mirror symmetry in 7,9-dibenzyl-1-<i>tert</i>-butoxycarbonyl-1,7,9-triazaspiro[4.5]dec-3-en-2-one
Dong, Yongkwan; Yun, Hoseop; Suh, Jang-Min; Ahn, Young-Gil; Ha, Hyun-Joon; Acta Crystallographica Section C 55 (1999) 2088–2090; doi:10.1107/S0108270199011373

data_2009240
_publ_section_title
;Mirror symmetry in
 7,9-dibenzyl-1-<i>tert</i>-butoxycarbonyl-1,7,9-triazaspiro[4.5]dec-3-en-2-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2088
_journal_page_last               2090
_journal_paper_doi               10.1107/S0108270199011373
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C26 H31 N3 O3'
_chemical_formula_moiety         'C26 H31 N3 O3'
_chemical_formula_sum            'C26 H31 N3 O3'
_chemical_formula_weight         433.60
_chemical_name_systematic
' 1-tert-butoxycarbonyl-7,9-dibenzyl-2-oxo-1,7,9-triazaspiro[4,5]dec-3-ene'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   16.482(5)
_cell_length_b                   14.258(5)
_cell_length_c                   9.838(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2311.9(14)
_computing_cell_refinement       'MXC Diffractometer Control Software'
_computing_data_collection
'MXC Diffractometer Control Software (Mac Science Corporation, 1994)'
_computing_data_reduction        'MXC Diffractometer Control Software'
_computing_molecular_graphics    'ORTEP-3  (Farrugia, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.734
_diffrn_measured_fraction_theta_max 0.734
_diffrn_measurement_device_type  MXC3
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2266
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.141
_refine_ls_extinction_coef       0.0141(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1221
_reflns_number_total             2199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1077.cif
_cod_data_source_block           da1077
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2312.00(10)
_cod_database_code               2009240
_cod_database_fobs_code          2009240