5-Chloro-3-ethyl-<i>N</i>-[2-(morpholin-4-yl)ethyl]-1<i>H</i>-indole-2-carboxamide
Muirhead, Kirsty E. A.; Trembleau, Laurent; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o3389–o3389; doi:10.1107/S1600536807031285

data_2214870
_publ_section_title
5-Chloro-3-ethyl-<i>N</i>-[2-(morpholin-4-yl)ethyl]-1<i>H</i>-indole-2-carboxamide
_journal_coeditor_code           TK2171
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3389
_journal_page_last               o3389
_journal_paper_doi               10.1107/S1600536807031285
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H22 Cl N3 O2'
_chemical_formula_moiety         'C17 H22 Cl N3 O2'
_chemical_formula_sum            'C17 H22 Cl N3 O2'
_chemical_formula_weight         335.83
_chemical_name_systematic
;
5-Chloro-3-ethyl-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide
;
_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                73.755(6)
_cell_angle_beta                 79.612(6)
_cell_angle_gamma                63.056(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1886(13)
_cell_length_b                   9.7175(13)
_cell_length_c                   11.2807(10)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     860.38(19)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997), and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.159
_diffrn_reflns_av_sigmaI/netI    0.184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10924
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.262
_refine_ls_R_factor_gt           0.129
_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^)+(0.039P)^2^+4.7894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.220
_refine_ls_wR_factor_ref         0.289
_reflns_number_gt                1516
_reflns_number_total             3155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2171.cif
_cod_data_source_block           I
_cod_original_cell_volume        860.38(18)
_cod_database_code               2214870
_cod_database_fobs_code          2214870