11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
Banister, Samuel D.; Clegg, Jack K.; Hanani, Raphy; Kassiou, Michael; Acta Crystallographica Section E 66 (2010) o2693–; doi:10.1107/S1600536810038523

data_2227943
_publ_section_title
;
 11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
;
_journal_coeditor_code           RK2233
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2693
_journal_paper_doi               10.1107/S1600536810038523
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C20 H22 F N O'
_chemical_formula_sum            'C20 H22 F N O'
_chemical_formula_weight         311.39
_chemical_melting_point          363.5
_chemical_name_systematic
;
11-{[2-(3-Fluorophenyl)ethyl](methyl)amino}pentacyclo
[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan-8-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.214(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5450(18)
_cell_length_b                   10.980(2)
_cell_length_c                   13.822(3)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.68
_cell_volume                     1593.7(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker--Nonius, 2003)'
_computing_data_collection       '<i>APEX2</i> (Bruker--Nonius, 2003)'
_computing_data_reduction
;
<i>SAINT</i> and <i>XPREP</i> (Bruker--Nonius, 2003)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997), <i>WinGX</i> (Farrugia, 1999)
and
<i>POV-Ray</i> (Cason, 2002)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker--Nonius APEXII FR591'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1415P)^2^+0.2766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2708
_reflns_number_gt                1566
_reflns_number_total             2773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2233.cif
_cod_data_source_block           I
_cod_original_cell_volume        1593.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227943
_cod_database_fobs_code          2227943