<i>N</i>-(Fluoren-9-ylmethoxycarbonyl)-<small>L</small>-aspartic acid 4-<i>tert</i>-butyl ester
Yamada, Kazuhiko; Hashizume, Daisuke; Shimizu, Tadashi; Acta Crystallographica Section E 65 (2009) o2606–o2607; doi:10.1107/S1600536809037611

data_2223740
_publ_section_title
;
 <i>N</i>-(Fluoren-9-ylmethoxycarbonyl)-<small>L</small>-aspartic acid
 4-<i>tert</i>-butyl ester
;
_journal_coeditor_code           FJ2243
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2606
_journal_page_last               o2607
_journal_paper_doi               10.1107/S1600536809037611
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C23 H25 N O6'
_chemical_formula_moiety         'C23 H25 N O6'
_chemical_formula_sum            'C23 H25 N O6'
_chemical_formula_weight         411.44
_chemical_name_systematic
;
<i>N</i>-(Fluoren-9-ylmethoxycarbonyl)-L-aspartic acid
4-<i>tert</i>-butyl ester
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7166(4)
_cell_length_b                   11.1175(10)
_cell_length_c                   32.083(3)
_cell_measurement_reflns_used    15181
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.83
_cell_volume                     2039.0(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Rigaku AFC-8 diffractometer with Saturn70 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15110
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                2167
_reflns_number_total             2722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2243.cif
_cod_data_source_block           I
_cod_database_code               2223740
_cod_database_fobs_code          2223740