2-Chloro-7,8,9,10-tetrahydrocyclohepta[<i>b</i>]indol-6(5<i>H</i>)-one
Archana, R.; Yamuna, E.; Rajendra Prasad, K. J.; Thiruvalluvar, A.; Butcher, R. J.; Gupta, Sushil K.; Öztürk Yildirim, Sema; Acta Crystallographica Section E 68 (2012) o1887–; doi:10.1107/S1600536812022945

data_2235267
_publ_section_title
;
 2-Chloro-7,8,9,10-tetrahydrocyclohepta[<i>b</i>]indol-6(5<i>H</i>)-one
;
_journal_coeditor_code           TK5099
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1887
_journal_paper_doi               10.1107/S1600536812022945
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H12 Cl N O'
_chemical_formula_moiety         'C13 H12 Cl N O'
_chemical_formula_structural     'C13 H12 Cl N O'
_chemical_formula_sum            'C13 H12 Cl N O'
_chemical_formula_weight         233.69
_chemical_melting_point          389
_chemical_name_systematic
;
2-Chloro-7,8,9,10-tetrahydrocyclohepta[<i>b</i>]indol-6(5<i>H</i>)-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
_cell_angle_alpha                90
_cell_angle_beta                 92.767(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6354(4)
_cell_length_b                   6.3798(2)
_cell_length_c                   14.4513(5)
_cell_measurement_reflns_used    2495
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.3587
_cell_measurement_theta_min      3.1867
_cell_volume                     1071.49(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4977
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1836
_reflns_number_total             2274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235267
_cod_database_fobs_code          2235267