Supramolecular hydrogen-bonding patterns in 4′-substituted cyclohexane-5-spirohydantoin
Graus, Sara; Uriel, Santiago; Serrano, José Luis; CrystEngComm 14 (2012) 3759–; doi:10.1039/c2ce06560f

data_7207805
_publ_section_title
;
 Supramolecular hydrogen-bonding patterns in 4&#x2032;-substituted
 cyclohexane-5-spirohydantoin
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3759
_journal_paper_doi               10.1039/c2ce06560f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H24 N2 O4'
_chemical_formula_weight         332.39
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CrysAlis RED'
_cell_angle_alpha                89.21(4)
_cell_angle_beta                 85.91(3)
_cell_angle_gamma                66.67(4)
_cell_formula_units_Z            2
_cell_length_a                   6.047(2)
_cell_length_b                   6.272(3)
_cell_length_c                   26.102(8)
_cell_measurement_temperature    293(2)
_cell_volume                     906.6(7)
_computing_cell_refinement
'CrysAlis RED Oxford Diffraction Ltd.Version 1.171.29.10'
_computing_data_collection
'CrysAlis CCD Oxford Diffraction Ltd.Version 1.171.29.10'
_computing_data_reduction
'CrysAlis RED Oxford Diffraction Ltd.Version 1.171.29.10'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15453
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                1737
_reflns_number_total             2525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06560f.txt
_cod_data_source_block           rx006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        906.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207805