1-Dodecylindoline-2,3-dione
Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen; Acta Crystallographica Section E 70 (2014) o229–; doi:10.1107/S1600536814001792

data_2239021
_publ_contact_author
;
Fatima-Zahrae Qachchachi
Laboratoire de Chimie Organique Appliqu\'ee, Universit\'e Sidi Mohamed
Ben Abdallah, Facult\'e des Sciences et Techniques, Route d'Immouzzer,
BP 2202 F\`es, Morocco
;
_publ_section_title
;
 1-Dodecylindoline-2,3-dione
;
_journal_coeditor_code           RZ5103
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o229
_journal_paper_doi               10.1107/S1600536814001792
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H29 N O2'
_chemical_formula_moiety         'C20 H29 N O2'
_chemical_formula_sum            'C20 H29 N O2'
_chemical_formula_weight         315.44
_chemical_name_systematic
;
1-Dodecylindoline-2,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.926(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2013(7)
_cell_length_b                   4.66818(9)
_cell_length_c                   15.7013(4)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      73.7570
_cell_measurement_theta_min      5.4280
_cell_volume                     1784.84(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (single source at offset, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12640
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.58
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2012); analytical numeric absorption
correction using a multi-faceted crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1215
_exptl_crystal_size_mid          0.1117
_exptl_crystal_size_min          0.0382
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.4135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                3039
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5103sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1784.84(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239021
_cod_database_fobs_code          2239021