The cyclopropylimine rearrangement/Povarov reaction cascade for the assembly of pyrrolo[3,2-c]quinoline derivatives
Cai, Jinhui; Li, Feifei; Deng, Guo-Jun; Ji, Xiaochen; Huang, Huawen; Green Chem. 18 (2016) 3503–; doi:10.1039/C6GC00779A

data_7225073
_publ_section_title
;
 The cyclopropylimine rearrangement/Povarov reaction cascade for the
 assembly of pyrrolo[3,2-c]quinoline derivatives
;
_journal_issue                   12
_journal_name_full               'Green Chem.'
_journal_page_first              3503
_journal_paper_doi               10.1039/C6GC00779A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H22 N2'
_chemical_formula_weight         290.41
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.815(2)
_cell_length_b                   19.201(4)
_cell_length_c                   7.8580(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1577.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12755
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9788
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2812
_reflns_number_gt                1926
_reflns_number_total             3570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc00779a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
        Adding full bibliography for 7225073.cif.

2018-02-04
Z value and formula changed from original absurd values
                 miguel
;
_cod_original_cell_volume        1577.8(6)
_cod_original_formula_sum        'C11.43 H12.57 N1.14'
_cod_original_formula_units_Z    7
_cod_original_formula_weight     165.94
_cod_database_code               7225073