7-Chloro-4-(piperazin-1-yl)quinoline
Kulkarni, Amol A.; King, Christopher L.; Fortunak, Joseph M. D.; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o1497–; doi:10.1107/S1600536812014912

data_2234521
_publ_section_title
;
 7-Chloro-4-(piperazin-1-yl)quinoline
;
_journal_coeditor_code           BT5836
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1497
_journal_paper_doi               10.1107/S1600536812014912
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H14 Cl N3'
_chemical_formula_moiety         'C13 H14 Cl N3'
_chemical_formula_sum            'C13 H14 Cl N3'
_chemical_formula_weight         247.72
_chemical_name_systematic
;
7-Chloro-4-(piperazin-1-yl)quinoline
;
_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           SHELXL-97
_cell_angle_alpha                91.371(8)
_cell_angle_beta                 91.292(7)
_cell_angle_gamma                95.210(8)
_cell_formula_units_Z            4
_cell_length_a                   7.0048(6)
_cell_length_b                   7.8297(8)
_cell_length_c                   21.4256(19)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2516
_cell_measurement_theta_min      4.1220
_cell_volume                     1169.55(19)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6990
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.90
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1441P)^2^+0.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                5619
_reflns_number_total             6990
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5836.cif
_cod_data_source_block           I
_cod_database_code               2234521
_cod_database_fobs_code          2234521