(2<i>R</i>,4<i>S</i>)-3-<i>N</i>-(Fluoren-9-ylmethoxycarbonyl)-4-methyl-2-nonyloxazolidin-5-one
Hughes, Andrew B.; Mackay, Maureen F.; Marianne Sleebs; Acta Crystallographica Section E 59 (2003) o1079–o1081; doi:10.1107/S1600536803013485

data_2202600
_publ_section_title
(2<i>R</i>,4<i>S</i>)-3-<i>N</i>-(Fluoren-9-ylmethoxycarbonyl)-4-methyl-2-nonyloxazolidin-5-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1079
_journal_page_last               o1081
_journal_paper_doi               10.1107/S1600536803013485
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C28 H35 N O4'
_chemical_formula_moiety         'C28 H35 N O4'
_chemical_formula_sum            'C28 H35 N O4'
_chemical_formula_weight         449.59
_chemical_melting_point          350
_chemical_name_systematic
;
(2R,4S)-3-N-(Fluoren-9-ylmethoxycarbonyl)-4-methyl-2-nonyloxazolidin-5-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           ' SHELXL-93 (Sheldrick,1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.995(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1400(10)
_cell_length_b                   15.575(3)
_cell_length_c                   16.050(3)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5
_cell_volume                     1275.3(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71065
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11309
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Blessing, 1995; Sheldrick, 1996)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       tabular
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0928P)^2^+0.0192P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2268
_reflns_number_total             3001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6073.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202600
_cod_database_fobs_code          2202600