Crystal structure of 3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid
Fernandes, Daniara; de Simoni, Deborah; Rodrigues, Jr, Manoel T.; Santos, Marilia S.; Coelho, Fernando; Acta Crystallographica Section E 71 (2015) o395–o396; doi:10.1107/S2056989015008786

data_2240688
_publ_section_title
;
 Crystal structure of
 3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic
 acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o395
_journal_page_last               o396
_journal_paper_doi               10.1107/S2056989015008786
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H21 N O5'
_chemical_formula_moiety         'C21 H21 N O5'
_chemical_formula_sum            'C21 H21 N O5'
_chemical_formula_weight         367.39
_chemical_name_systematic
'3-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                91.939(5)
_cell_angle_beta                 97.198(6)
_cell_angle_gamma                91.716(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2030(10)
_cell_length_b                   9.5844(12)
_cell_length_c                   12.9957(17)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38
_cell_measurement_theta_min      2.6
_cell_volume                     889.1(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2010)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2010)
;
_computing_molecular_graphics
;
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2003) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            100846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.970
_diffrn_reflns_theta_min         1.581
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       irregular
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                6558
_reflns_number_total             7825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7417sup1.cif
_cod_data_source_block           I
_cod_database_code               2240688
_cod_database_fobs_code          2240688
_shelx_estimated_absorpt_t_min   0.9671
_shelx_estimated_absorpt_t_max   0.9872
_shelx_hkl_checksum              334
_shelx_res_checksum              46939
_shelxl_version_number           2.014