(<i>R</i>)-({-})-Quinuclidin-3-ol
Rousselin, Yoann; Clavel, Alexandre; Bonnaventure, Isabelle; Acta Crystallographica Section E 69 (2013) o1672–; doi:10.1107/S1600536813026998

data_2238695
_publ_section_title
;
 (<i>R</i>)-({-})-Quinuclidin-3-ol
;
_journal_coeditor_code           BG2517
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1672
_journal_paper_doi               10.1107/S1600536813026998
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H13 N O'
_chemical_formula_moiety         'C7 H13 N O'
_chemical_formula_sum            'C7 H13 N O'
_chemical_formula_weight         127.18
_chemical_melting_point          492(2)
_chemical_name_common
;
(<i>R</i>)-(-)-1-Azabicyclo[2.2.2]octan-3-ol
;
_chemical_name_systematic
;
(<i>R</i>)-(-)-Quinuclidin-3-ol
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.2076(3)
_cell_length_b                   6.2076(3)
_cell_length_c                   29.8731(13)
_cell_measurement_temperature    100
_cell_volume                     996.92(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15447
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.153
_diffrn_reflns_theta_min         4.440
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.318
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.123
_refine_ls_abs_structure_details
;
Parsons & Flack (2004).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       0.0156(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.1183P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                1240
_reflns_number_total             1240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2517.cif
_cod_data_source_block           I
_cod_original_cell_volume        996.91(11)
_cod_database_code               2238695
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              22739
_shelx_res_checksum              73505
_shelxl_version_number           20.13