2-[2-(Pyrrolidin-2-yl)propan-2-yl]-1<i>H</i>-pyrrole and its amide derivative 1-{2-[2-(1<i>H</i>-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone
Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen; Acta Crystallographica Section C 68 (2012) o119–o122; doi:10.1107/S0108270112007603

data_2018412
_publ_section_title
;
 2-[2-(Pyrrolidin-2-yl)propan-2-yl]-1<i>H</i>-pyrrole and its amide
 derivative
 1-{2-[2-(1<i>H</i>-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone
;
_journal_coeditor_code           FG3241
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o119
_journal_page_last               o122
_journal_paper_doi               10.1107/S0108270112007603
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H20 N2 O'
_chemical_formula_moiety         'C13 H20 N2 O'
_chemical_formula_sum            'C13 H20 N2 O'
_chemical_formula_weight         220.31
_chemical_name_systematic
;
1-{2-[2-(1<i>H</i>-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone
;
_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           SHELXL97
_cell_angle_alpha                89.325(7)
_cell_angle_beta                 88.878(7)
_cell_angle_gamma                68.222(6)
_cell_formula_units_Z            2
_cell_length_a                   7.0746(6)
_cell_length_b                   8.1309(7)
_cell_length_c                   11.1250(9)
_cell_measurement_reflns_used    10862
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.83
_cell_volume                     594.15(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32  (Stoe & Cie, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle gonimometer'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f and \w'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11580
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.274
_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     152
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.2358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2565
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3241.cif
_cod_data_source_block           III
_cod_database_code               2018412
_cod_database_fobs_code          2018412