<i>N</i>-Cyclopentyl-<i>N</i>-(3-oxo-2,3-dihydro-1<i>H</i>-inden-1-yl)acetamide
Zhang, Tao; McCabe, Tom; Marzec, Bartosz; Frankish, Neil; Sheridan, Helen; Acta Crystallographica Section E 68 (2012) o958–; doi:10.1107/S160053681200606X

data_2234242
_publ_section_title
;
 <i>N</i>-Cyclopentyl-<i>N</i>-(3-oxo-2,3-dihydro-1<i>H</i>-inden-1-yl)acetamide
;
_journal_coeditor_code           HG5169
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o958
_journal_paper_doi               10.1107/S160053681200606X
_journal_volume                  68
_journal_year                    2012
_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_systematic
;
<i>N</i>-Cyclopentyl-<i>N</i>-(3-oxo-2,3-dihydro-1<i>H</i>-inden-1-yl)acetamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.97(3)
_cell_angle_beta                 81.29(3)
_cell_angle_gamma                63.15(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1539(16)
_cell_length_b                   8.9944(18)
_cell_length_c                   10.084(2)
_cell_measurement_reflns_used    2546
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2338
_cell_measurement_theta_min      2.0444
_cell_volume                     651.8(3)
_computing_cell_refinement       'Crystalclear (Rigaku, 2006)'
_computing_data_collection       'Crystalclear (Rigaku, 2006)'
_computing_data_reduction        'Crystalclear (Rigaku, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         9957
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.3106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2157
_reflns_number_total             2191
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5169.cif
_cod_data_source_block           I
_cod_original_cell_volume        651.8(2)
_cod_database_code               2234242
_cod_database_fobs_code          2234242