<i>N</i>^{ε^}-Benzyloxycarbonyl-<i>N</i>^{α^}-(2-nitrobenzenesulfonyl)-<small>L</small>-lysine
Giraldés, José; McLaughlin, Mark L.; Fronczek, Frank R.; Acta Crystallographica Section E 57 (2001) o48–o49; doi:10.1107/S1600536800018961

data_2200057
_publ_section_title
<i>N</i>^{\e^}-Benzyloxycarbonyl-<i>N</i>^{\a^}-(2-nitrobenzenesulfonyl)-<small>L</small>-lysine
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o48
_journal_page_last               o49
_journal_paper_doi               10.1107/S1600536800018961
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C20 H23 N3 O8 S'
_chemical_formula_sum            'C20 H23 N3 O8 S'
_chemical_formula_weight         465.47
_chemical_name_systematic
;
N^\a^(2-nitrobenzenesulfonyl)-N^\e^-benzyloxycarbonyl-L-lysine
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7629(2)
_cell_length_b                   34.5731(6)
_cell_length_c                   5.3477(2)
_cell_measurement_reflns_used    13981
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2174.80(10)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'direct methods using SIR (Altomare et al., 1993)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .922
_diffrn_measured_fraction_theta_max .922
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .050
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            13981
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    .201
_exptl_absorpt_correction_T_max  .980
_exptl_absorpt_correction_T_min  .937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .21
_refine_diff_density_min         -.24
_refine_ls_abs_structure_details 'Flack (1983); 1439 Friedel pairs'
_refine_ls_abs_structure_Flack   -.07(7)
_refine_ls_extinction_coef       .0039(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.7661P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                3563
_reflns_number_total             4345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6015.cif
_cod_data_source_block           I
_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        2174.8(2)
_cod_database_code               2200057
_cod_database_fobs_code          2200057