N-[(1Z)-Cyclodec-5-yn-1-ylidene]hydroxylamine
Detert, Heiner; Schollmeyer, Dieter; IUCrData 10 (2025) x250414–; doi:10.1107/S2414314625004146

data_1574630
_publ_section_title
;
 N-[(1Z)-Cyclodec-5-yn-1-ylidene]hydroxylamine
;
_journal_coeditor_code           BT4170
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250414
_journal_paper_doi               10.1107/S2414314625004146
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C10 H15 N O'
_chemical_formula_moiety         'C10 H15 N O'
_chemical_formula_sum            'C10 H15 N O'
_chemical_formula_weight         165.23
_chemical_name_systematic
;
<i>N</i>-[(1<i>Z</i>)-Cyclodec-5-yn-1-ylidene]hydroxylamine
;
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5469(4)
_cell_length_b                   8.9830(3)
_cell_length_c                   21.8191(7)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.84
_cell_volume                     1871.20(12)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (Stoe & Cie, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.28 (Stoe & Cie, 2020)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
Platon (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.426
_diffrn_reflns_theta_min         2.835
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0486P)^2^+0.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2225
_reflns_number_total             2574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4170.cif
_cod_data_source_block           I
_cod_database_code               1574630
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              8083
_shelx_res_checksum              33986