(1<i>R</i>,2<i>S</i>)-Methyl 1-(4-chlorophenyl)-3-oxo-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylate 0.2-hydrate
Raja, Sadiya; Bolte, Michael; Acta Crystallographica Section E 67 (2011) o2991–; doi:10.1107/S1600536811042358

data_2232350
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>)-Methyl
 1-(4-chlorophenyl)-3-oxo-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylate
 0.2-hydrate
;
_journal_coeditor_code           IM2327
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2991
_journal_paper_doi               10.1107/S1600536811042358
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H14 Cl N O3, 0.2H2 O'
_chemical_formula_moiety         'C19 H14 Cl N O3, 0.2(H2 O)'
_chemical_formula_sum            'C19 H14.4 Cl N O3.2'
_chemical_formula_weight         343.37
_chemical_name_systematic
;
(1<i>R</i>,2<i>S</i>)-Methyl
1-(4-chlorophenyl)-3-oxo-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-
carboxylate 0.2-hydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.432(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   73.342(4)
_cell_length_b                   9.6065(4)
_cell_length_c                   11.8737(7)
_cell_measurement_reflns_used    19373
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1.8
_cell_volume                     8358.2(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       91
_diffrn_reflns_limit_h_min       -91
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details 'Flack (1983), 6346 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         14845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                9911
_reflns_number_total             14845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2327.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C19 H14.40 Cl N O3.20'
_cod_database_code               2232350
_cod_database_fobs_code          2232350