Methyl 1-(4-chlorobenzyl)-2-oxocyclohexane-1-carboxylate and methyl (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-chlorobenzyl)-3-oxoperhydronaphthalene-2-carboxylate
H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Kandasamy Chinnakali; Ibrahim Abdul Razak; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 1519–1522; doi:10.1107/S0108270199007003

data_2008975
_publ_section_title
;Methyl 1-(4-chlorobenzyl)-2-oxocyclohexane-1-carboxylate and methyl
 (2<i>RS</i>,4a<i>RS</i>,8a<i>RS</i>)-2-(4-chlorobenzyl)-3-oxoperhydronaphthalene-2-carboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1519
_journal_page_last               1522
_journal_paper_doi               10.1107/S0108270199007003
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H23 Cl O3'
_chemical_formula_weight         334.82
_chemical_name_systematic
;
Methyl (2R,4aR,8aR)-2-(4-chlorobenzyl)-3-oxoperhydro-2-cyclohexanecarboxylate
(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7762(3)
_cell_length_b                   11.8495(4)
_cell_length_c                   13.0464(4)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.11
_cell_volume                     1774.54(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL 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
_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    0.057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11499
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(empirical using SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.3434P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                2436
_reflns_number_total             4316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1299.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008975