3,5,7-Tripropyl-1-azaadamantane-4,6,10-triol
Saaidi, Pierre-Lo\?ïc; Chazal, Pierre-Etienne; Maurin, Philippe; Jeanneau, Erwann; Hasserodt, Jens; Acta Crystallographica Section E 64 (2008) o803–o804; doi:10.1107/S1600536808006284

data_2218195
_publ_section_title
;
 3,5,7-Tripropyl-1-azaadamantane-4,6,10-triol
;
_journal_coeditor_code           NC2092
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o803
_journal_page_last               o804
_journal_paper_doi               10.1107/S1600536808006284
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H33 N O3'
_chemical_formula_moiety         'C18 H33 N O3'
_chemical_formula_sum            'C18 H33 N O3'
_chemical_formula_weight         311.45
_chemical_name_systematic
;
3,5,7-Tripropyl-1-azaadamantane-4,6,10-triol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.4470(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.1922(2)
_cell_length_b                   22.6174(5)
_cell_length_c                   13.1144(3)
_cell_measurement_reflns_used    8626
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.730
_cell_volume                     3562.17(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        27.892
_diffrn_reflns_theta_max         27.892
_diffrn_reflns_theta_min         1.801
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000263
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 0.361 0.287 0.915E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5272
_reflns_number_total             8498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2092.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218195
_cod_database_fobs_code          2218195