<i>N</i>'-[(1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-11-yl]acetohydrazide
Benharref, Ahmed; Oukhrib, Abdelouhed; Ait Elhad, Mustapha; Daran, Jean-Claude; Berraho, Moha; IUCrData 1 (2016) x160554–; doi:10.1107/S241431461600554X

data_1543066
_publ_section_title
;
 <i>N</i>'-[(1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-11-yl]acetohydrazide
;
_journal_coeditor_code           SU4028
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160554
_journal_paper_doi               10.1107/S241431461600554X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H26 Cl2 N2 O1'
_chemical_formula_moiety         'C18 H26 Cl2 N2 O1'
_chemical_formula_sum            'C18 H26 Cl2 N2 O'
_chemical_formula_weight         357.33
_chemical_name_systematic
<i>N</i>'-[(1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodecan-11-yl]acetohydrazide
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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-2014/7
_cell_angle_alpha                86.863(4)
_cell_angle_beta                 84.173(4)
_cell_angle_gamma                66.037(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9172(5)
_cell_length_b                   10.0010(5)
_cell_length_c                   10.4124(5)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     938.73(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15916
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.951
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2891 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0973P)^2^+0.5962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                6259
_reflns_number_total             6506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4028sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H26 Cl2 N2 O1'
_cod_database_code               1543066
_cod_database_fobs_code          1543066
_shelx_hkl_checksum              31153
_shelx_res_checksum              71647