N-(5-Cyanononan-5-yl)benzamide
Song, Xueqing; Li, William; IUCrData 8 (2023) x230639–; doi:10.1107/S2414314623006399

data_1569590
_publ_section_title
;
 N-(5-Cyanononan-5-yl)benzamide
;
_journal_coeditor_code           BV4049
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230639
_journal_paper_doi               10.1107/S2414314623006399
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C17 H24 N2 O'
_chemical_formula_moiety         'C17 H24 N2 O'
_chemical_formula_sum            'C17 H24 N2 O'
_chemical_formula_weight         272.38
_chemical_name_systematic
;
<i>N</i>-(5-Cyanononan-5-yl)benzamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.39390(10)
_cell_length_b                   17.6680(2)
_cell_length_c                   17.6653(2)
_cell_measurement_reflns_used    10946
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.8380
_cell_measurement_theta_min      4.2460
_cell_volume                     3244.05(6)
_computing_cell_refinement
;
CrysAlis PRO  (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlis PRO  (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlis PRO  (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15515
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.026
_diffrn_reflns_theta_min         5.006
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.00252(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0401P)^2^+1.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2883
_reflns_number_total             3322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4049.cif
_cod_data_source_block           I
_cod_database_code               1569590
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              86285
_shelx_res_checksum              36876