(<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine
Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.; IUCrData 3 (2018) x180764–; doi:10.1107/S2414314618007642

data_1549518
_publ_section_title
;
 (<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine
;
_journal_coeditor_code           SJ4179
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180764
_journal_paper_doi               10.1107/S2414314618007642
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H19 N'
_chemical_formula_moiety         'C17 H19 N'
_chemical_formula_sum            'C17 H19 N'
_chemical_formula_weight         237.33
_chemical_name_systematic
;
(<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.184(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7724(13)
_cell_length_b                   7.1774(14)
_cell_length_c                   26.793(5)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.9019
_cell_measurement_theta_min      2.9384
_cell_volume                     1300.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and Mercury (Macrae <i>et
al.</i>,
2008)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14212
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                2252
_reflns_number_total             3185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4179sup1.cif
_cod_data_source_block           I
_cod_database_code               1549518
_cod_database_fobs_code          1549518
_shelx_hkl_checksum              45269
_shelx_res_checksum              41000