(2<i>R</i>)-4-[(9<i>H</i>-Fluoren-9-ylmethoxy)carbonyl]-2-methylpiperazin-1-ium chloride
Ertan, Anne; Sharma, Parhalad; Nagaraju, Dokka; Deepthi, K.; Manjunatha, Sulur G.; Acta Crystallographica Section E 67 (2011) o3386–o3387; doi:10.1107/S1600536811048306

data_2232821
_publ_section_title
;
 (2<i>R</i>)-4-[(9<i>H</i>-Fluoren-9-ylmethoxy)carbonyl]-2-methylpiperazin-1-ium
 chloride
;
_journal_coeditor_code           KP2361
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3386
_journal_page_last               o3387
_journal_paper_doi               10.1107/S1600536811048306
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H23 N2 O2 +, Cl -'
_chemical_formula_moiety         'C20 H23 N2 O2 +, Cl -'
_chemical_formula_sum            'C20 H23 Cl N2 O2'
_chemical_formula_weight         358.85
_chemical_name_systematic
;
(2<i>R</i>)-4-[(9<i>H</i>-Fluoren-9-ylmethoxy)carbonyl]-2-methylpiperazin-1-ium
chloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.6740(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3492(3)
_cell_length_b                   7.4954(2)
_cell_length_c                   14.9246(3)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     933.93(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>ORTEPII</i> (Johnson, 1976)'
_computing_publication_material
;
PLATON (Spek, 2009) and <i>ACD/Labs</i> (ACD, 2011)
;
_computing_structure_refinement
;
initial refinement: <i>maXus</i> (MacKay <i>et al.</i>, 2000);
final refinement: SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         fine-focus
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4227
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details 'Flack (1983), 1922 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       0.075(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0370P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                3684
_reflns_number_total             4221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2361.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232821
_cod_database_fobs_code          2232821