Bis[<i>N</i>-cyclohexyl-1-(2-{1-[(cyclohexylamino)carbonyl]cyclohexyl}-3,5-dioxo-1,2-oxazolidin-4-yl)cyclopentanecarboxamide] monohydrate
Sheikhhosseini, Enayatollah; Vafadarnejad, Fahime; Habibi, Azizollah; Acta Crystallographica Section E 67 (2011) o2239–; doi:10.1107/S1600536811028868

data_2231714
_publ_section_title
;
 Bis[<i>N</i>-cyclohexyl-1-(2-{1-[(cyclohexylamino)carbonyl]cyclohexyl}-3,5-dioxo-1,2-oxazolidin-4-yl)cyclopentanecarboxamide]
 monohydrate
;
_journal_coeditor_code           VM2097
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2239
_journal_paper_doi               10.1107/S1600536811028868
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C28 H43 N3 O5, H2 O'
_chemical_formula_moiety         '2(C28 H43 N3 O5), H2 O'
_chemical_formula_sum            'C28 H44 N3 O5.5'
_chemical_formula_weight         510.66
_chemical_name_systematic
;
Bis[<i>N</i>-Cyclohexyl-1-(2-{1-[(cyclohexylamino)carbonyl]cyclohexyl}-3,5-
dioxo-1,2-oxazolidin-4-yl)cyclopentanecarboxamide] monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.6860(10)
_cell_angle_beta                 103.1040(10)
_cell_angle_gamma                93.1000(10)
_cell_formula_units_Z            4
_cell_length_a                   11.3084(6)
_cell_length_b                   12.3119(7)
_cell_length_c                   20.7904(11)
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.34
_cell_volume                     2733.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28848
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0534P)^2^+1.1858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                9099
_reflns_number_total             11931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2097.cif
_cod_data_source_block           I
_cod_database_code               2231714
_cod_database_fobs_code          2231714