(1<i>S</i>,2<i>R</i>,2'<i>S</i>,3'a<i>S</i>,5<i>R</i>)-2'-[(1<i>R</i>)-1-Hydroxyethyl]-2-isopropyl-5,5'-dimethyl-3',3'a-dihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
Aouadi, Kaiss; Jeanneau, Erwann; Praly, Jean-Pierre; Acta Crystallographica Section E 63 (2007) o1327–o1329; doi:10.1107/S1600536807006824

data_2212539
_publ_section_title
(1<i>S</i>,2<i>R</i>,2'<i>S</i>,3'a<i>S</i>,5<i>R</i>)-2'-[(1<i>R</i>)-1-Hydroxyethyl]-2-isopropyl-5,5'-dimethyl-3',3'a-dihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
_journal_coeditor_code           FB2036
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1327
_journal_page_last               o1329
_journal_paper_doi               10.1107/S1600536807006824
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H30 N2 O3'
_chemical_formula_moiety         'C17 H30 N2 O3'
_chemical_formula_sum            'C17 H30 N2 O3'
_chemical_formula_weight         310.43
_chemical_name_systematic
;(1S,2R,2'S,3'aS,5R)-2'-[(1R)-1-Hydroxyethyl]-2-isopropyl-5,5'-dimethyl-3',3'a-
dihydro-2'H-spiro[cyclohexane-1,6'-imidazo[1,5-b]isoxazol]-4'(5'H)-one
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 109.682(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7391(9)
_cell_length_b                   8.0956(4)
_cell_length_c                   11.0820(10)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     907.17(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3904
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1466
_reflns_number_total             2247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        907.20(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212539
_cod_database_fobs_code          2212539