(1<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>)-3,7-Dichloro-<i>trans</i>-himachalane
Ourhriss, Najia; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha; Benharref, Ahmed; Acta Crystallographica Section E 63 (2007) o1497–o1499; doi:10.1107/S1600536807008409

data_2212663
_publ_section_title
(1<i>S</i>,3<i>R</i>,6<i>S</i>,7<i>R</i>)-3,7-Dichloro-<i>trans</i>-himachalane
_journal_coeditor_code           OM2105
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1497
_journal_page_last               o1499
_journal_paper_doi               10.1107/S1600536807008409
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H26 Cl2'
_chemical_formula_moiety         'C15 H26 Cl2'
_chemical_formula_sum            'C15 H26 Cl2'
_chemical_formula_weight         277.26
_chemical_name_systematic
;
(1S,3R,6S,7R)-3,7-Dichloro-trans-himachalane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0259(4)
_cell_length_b                   15.6356(9)
_cell_length_c                   16.0117(11)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.7
_cell_volume                     1508.60(17)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction CCD Xcalibur'
_diffrn_measurement_method       '\w and \f'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16088
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         2.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.297
_refine_ls_abs_structure_details 'Flack (1983), 1963 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0553P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                4123
_reflns_number_total             4979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2105.cif
_cod_data_source_block           I
_cod_database_code               2212663
_cod_database_fobs_code          2212663