A novel oxazolidinone antibiotic: RWJ-416457
Cheung, Eugene Y.; Peterson, Matthew L.; Chiarella, Renato; Foxman, Bruce M.; Acta Crystallographica Section C 66 (2010) o249–o251; doi:10.1107/S0108270110009339

data_2017653
_publ_section_title
;
 A novel oxazolidinone antibiotic: RWJ-416457
;
_journal_coeditor_code           MX3027
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o249
_journal_page_last               o251
_journal_paper_doi               10.1107/S0108270110009339
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H20 F1 N5 O3'
_chemical_formula_moiety         'C18 H20 F1 N5 O3'
_chemical_formula_sum            'C18 H20 F N5 O3'
_chemical_formula_weight         373.39
_chemical_name_systematic
;
<i>N</i>-{(5<i>S</i>)-3-[4-(5,6-dihydro-2<i>H</i>,4<i>H</i>-2-
methylpyrrolo[3,4-<i>c</i>]pyrazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-
oxazolidin-5-yl}acetamide
;
_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
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 97.524(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8358(17)
_cell_length_b                   10.293(4)
_cell_length_c                   17.403(6)
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    150
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     858.8(5)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device       'Bruker Kappa APEXII'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5186
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9625
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0008466
_refine_ls_shift/su_mean         0.7955604
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.02P)^2^ + 0.59P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0868
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1180
_reflns_number_total             1725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3027.cif
_cod_data_source_block           I
_cod_original_cell_volume        858.7(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H20 F1 N5 O3'
_cod_database_code               2017653
_cod_database_fobs_code          2017653