2-Acetyl-6-phenyl-5,6,7,8-tetrahydro-1-naphthyl <i>p</i>-toluenesulfonate
Chinnakali, Kandasamy; Fun, Hoong-Kun; Sriraghavan, Kamaraj; Ramakrishnan, Vayalakkavoor T.; Acta Crystallographica Section C 55 (1999) 944–946; doi:10.1107/S0108270199001791

data_2008534
_publ_section_title
;
 2-Acetyl-6-phenyl-5,6,7,8-tetrahydro-1-naphthyl
 <i>p</i>-toluenesulfonate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               946
_journal_paper_doi               10.1107/S0108270199001791
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C25 H24 O4 S'
_chemical_formula_weight         420.50
_chemical_name_systematic
;
2-Acetyl-6-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl 4-toluenesulfonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.2080(10)
_cell_angle_beta                 79.8180(10)
_cell_angle_gamma                73.8890(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9607(2)
_cell_length_b                   9.9649(2)
_cell_length_c                   14.2553(3)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.45
_cell_volume                     1069.14(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
; SHELXTL,
  PARST (Nardelli, 1995)
  and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device       'Siemens SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.088
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6628
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.42
_refine_ls_extinction_coef       0.003(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.123
_refine_ls_R_factor_gt           0.070
_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^)+(0.0853P)^2^+0.2795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.195
_reflns_number_gt                2670
_reflns_number_total             4414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1306.cif
_cod_data_source_block           I
_cod_database_code               2008534