<i>tert</i>-Butyl 2,3-dihydro-1<i>H</i>-cyclopenta[<i>b</i>]indole-4-carboxylate
Jordon, Jason A.; Badenock, Jeanese C.; Gribble, Gordon W.; Kaur, Manpreet; Jasinski, Jerry P.; IUCrData 1 (2016) x161468–; doi:10.1107/S2414314616014681

data_1544212
_publ_section_title
;
 <i>tert</i>-Butyl
 2,3-dihydro-1<i>H</i>-cyclopenta[<i>b</i>]indole-4-carboxylate
;
_journal_coeditor_code           BV4003
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161468
_journal_paper_doi               10.1107/S2414314616014681
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H19 N O2'
_chemical_formula_moiety         'C16 H19 N O2'
_chemical_formula_sum            'C16 H19 N O2'
_chemical_formula_weight         257.32
_chemical_name_common
;
2,3-dihydro-1<i>H</i>-cyclopenta[<i>b</i>]indole-4-carboxylic acid
<i>tert</i>-butyl ester
;
_chemical_name_systematic
;
<i>tert</i>-Butyl
2,3-dihydro-1<i>H</i>-cyclopenta[<i>b</i>]indole-4-carboxylate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6761(11)
_cell_length_b                   7.2330(4)
_cell_length_c                   9.9258(7)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      3.48
_cell_volume                     1412.61(15)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku-Oxford Diffraction, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku-Oxford Diffraction, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Rigaku-Oxford Diffraction, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku-Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12388
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         3.485
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO & CrysAlis RED; Rigaku-Oxford Diffraction, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0562P)^2^+0.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                1486
_reflns_number_total             1808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1544212
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              77843
_shelx_res_checksum              89184
_shelxl_version_number           2014/6
_cod_database_fobs_code 1544212