(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexyl 3,5-bis-<i>O</i>-(4-chlorobenzoyl)-2-deoxy-α-<small>D</small>-<i>erythro</i>-ribofuranoside
Guo-Ming Yang; Zhi-Cai Shang; Yun Wang; Qin-Sen Yu; Acta Crystallographica Section E 61 (2005) o1963–o1964; doi:10.1107/S1600536805015503

data_2205968
_publ_section_title
;(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexyl
 3,5-bis-<i>O</i>-(4-chlorobenzoyl)-2-deoxy-\a-<small>D</small>-<i>erythro</i>-ribofuranoside
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1963
_journal_page_last               o1964
_journal_paper_doi               10.1107/S1600536805015503
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H34 Cl2 O6'
_chemical_formula_moiety         'C29 H34 Cl2 O6'
_chemical_formula_sum            'C29 H34 Cl2 O6'
_chemical_formula_weight         549.46
_chemical_name_systematic
;
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl
3,5-O-bis(4-chlorobenzoyl)-2-deoxy-\a-D-erythro-ribofuranoside
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5720(9)
_cell_length_b                   14.3913(2)
_cell_length_c                   30.5468(3)
_cell_measurement_reflns_used    5980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     2889.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23110
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.188
_refine_ls_abs_structure_details 'Flack (1983), 2535 Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       0.0097(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4079
_reflns_number_total             6328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6185.cif
_cod_data_source_block           3
_cod_database_code               2205968