1-(2-Bromo-1-methyl-1<i>H</i>-indol-3-ylcarbonyl)piperidine
Fraser, Heidi L.; Badenock, Jeanese C.; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o2476–o2477; doi:10.1107/S1600536807017928

data_2213225
_publ_section_title
;
 1-(2-Bromo-1-methyl-1<i>H</i>-indol-3-ylcarbonyl)piperidine
;
_journal_coeditor_code           CI2341
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2476
_journal_page_last               o2477
_journal_paper_doi               10.1107/S1600536807017928
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H17 Br N2 O'
_chemical_formula_moiety         'C15 H17 Br N2 O'
_chemical_formula_sum            'C15 H17 Br N2 O'
_chemical_formula_weight         321.22
_chemical_name_systematic
;
1-(2-Bromo-1-methylindol-3-ylcarbonyl)piperidine
;
_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
_cell_angle_alpha                69.99(3)
_cell_angle_beta                 91.21(4)
_cell_angle_gamma                111.16(3)
_cell_formula_units_Z            2
_cell_length_a                   7.819(3)
_cell_length_b                   8.218(3)
_cell_length_c                   11.114(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.97
_cell_measurement_theta_min      6.20
_cell_volume                     621.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)'
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        -4.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.300
_exptl_absorpt_correction_T_max  0.4376
_exptl_absorpt_correction_T_min  0.2892
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.2707
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                750
_reflns_number_total             2370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2341.cif
_cod_data_source_block           I
_cod_original_cell_volume        621.5(4)
_cod_database_code               2213225
_cod_database_fobs_code          2213225