Ethyl 2-(9-methylsulfonyl-1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-2-yl)acetate
Özbey, Süheyla; Karayel, Arzu; Yılmaz, Ayhan; Uludağ, Nesi̇mi̇; Acta Crystallographica Section E 63 (2007) o1623–o1625; doi:10.1107/S1600536807006939

data_2212935
_publ_section_title
;
 Ethyl
 2-(9-methylsulfonyl-1-oxo-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-2-yl)acetate
;
_journal_coeditor_code           IM2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_page_last               o1625
_journal_paper_doi               10.1107/S1600536807006939
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H19 N O5 S'
_chemical_formula_moiety         'C17 H19 N O5 S'
_chemical_formula_sum            'C17 H19 N O5 S'
_chemical_formula_weight         349.39
_chemical_name_systematic
;
Ethyl 2-(9-methylsulfonyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.841(7)
_cell_angle_beta                 78.020(10)
_cell_angle_gamma                81.330(10)
_cell_formula_units_Z            4
_cell_length_a                   8.6510(10)
_cell_length_b                   12.3200(10)
_cell_length_c                   16.605(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.01
_cell_measurement_theta_min      20.74
_cell_volume                     1687.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6766
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        -7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+0.2784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                4267
_reflns_number_total             6359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2003.cif
_cod_data_source_block           I
_cod_database_code               2212935
_cod_database_fobs_code          2212935