Crystal structure of 2-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
Donkeng Dazie, Joel; Ludvík, Jiří; Fábry, Jan; Eigner, Václav; Acta Crystallographica Section E 73 (2017) 1184–1188; doi:10.1107/S2056989017010337

data_2242112
_publ_section_title
;
 Crystal structure of
 2-<i>tert</i>-butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-one
;
_journal_coeditor_code           ZS2383
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1184
_journal_page_last               1188
_journal_paper_doi               10.1107/S2056989017010337
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C12 H15 N1 O1'
_chemical_formula_moiety         'C12 H15 N1 O1'
_chemical_formula_sum            'C12 H15 N O'
_chemical_formula_weight         189.3
_chemical_name_systematic
;
2-<i>tert</i>-Butyl-2,3-dihydro-1<i>H</i>-benzo[<i>c</i>]pyrrol-1-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'
_cell_angle_alpha                90
_cell_angle_beta                 92.266(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.04400(10)
_cell_length_b                   32.6938(6)
_cell_length_c                   10.5679(2)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.9700
_cell_measurement_theta_min      4.3740
_cell_volume                     2086.60(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2005),
<i>Origin6.1</i> (OriginLab, 2000) and
<i>PLATON</i> (Spek, 2009).
;
_computing_publication_material
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA</i>2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>SIR</i>2014 (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Oxford Diffraction diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur (AtlasS2, Gemini ultra)'
_diffrn_measurement_method       '\w scans '
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14273
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         4.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2049
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.711
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       19E2(3)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   2.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    120
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.0137
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3183
_reflns_number_total             3683
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            zs2383sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H15 N1 O1'
_cod_database_code               2242112
_cod_database_fobs_code          2242112