5-Phenyl-3,4-dihydro-2<i>H</i>-pyrrole: the first example of a planar monosubstituted 1-pyrroline
Gomes, Clara S. B.; Figueira, Cláudia A.; Gomes, Pedro T.; Duarte, M. Teresa; Acta Crystallographica Section C 64 (2008) o303–o305; doi:10.1107/S0108270108011360

data_2016643
_publ_section_title
;
 5-Phenyl-3,4-dihydro-2<i>H</i>-pyrrole: the first example of a planar
 monosubstituted 1-pyrroline
;
_journal_coeditor_code           HJ3072
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o303
_journal_page_last               o305
_journal_paper_doi               10.1107/S0108270108011360
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H11 N'
_chemical_formula_moiety         'C10 H11 N'
_chemical_formula_sum            'C10 H11 N'
_chemical_formula_weight         145.20
_chemical_name_common            2-phenyl-1-pyrroline
_chemical_name_systematic
;
5-Phenyl-3,4-dihydro-2<i>H</i>-pyrrole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.326(3)
_cell_length_b                   10.3875(14)
_cell_length_c                   8.2618(12)
_cell_measurement_reflns_used    7142
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.96
_cell_volume                     1572.7(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46880
_diffrn_reflns_theta_full        29.75
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0633P)^2^+0.2688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                1856
_reflns_number_total             2247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3072.cif
_cod_data_source_block           I
_cod_original_cell_volume        1572.8(4)
_cod_database_code               2016643
_cod_database_fobs_code          2016643