8a-Ethyl 2-methyl (4a<i>R</i>,8a<i>S</i>)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
H. Surya Prakash Rao; S. Rajamathe; S. Shanmuga Sundara Raj; Hoong-Kun Fun; Acta Crystallographica Section E 57 (2001) o1235–o1236; doi:10.1107/S1600536801020220

data_2200628
_publ_section_title
;
 8a-Ethyl 2-methyl
 (4a<i>R</i>,8a<i>S</i>)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1235
_journal_page_last               o1236
_journal_paper_doi               10.1107/S1600536801020220
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C15 H22 O5'
_chemical_formula_weight         282.33
_chemical_name_systematic
;
8a-Ethyl  2-methyl (4aR,8aS)-3-oxoperhydro-2,8a-naphthalenedicarboxylate
;
_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                97.0920(10)
_cell_angle_beta                 97.5020(10)
_cell_angle_gamma                100.954(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8206(3)
_cell_length_b                   9.5663(4)
_cell_length_c                   11.9330(4)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.68
_cell_measurement_theta_min      1.74
_cell_volume                     749.03(5)
_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_measured_fraction_theta_full .938
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0478
_diffrn_reflns_av_sigmaI/netI    .0864
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5358
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .30
_refine_diff_density_max         .254
_refine_diff_density_min         -.273
_refine_ls_extinction_coef       .091(13)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   .890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .890
_refine_ls_R_factor_all          .0733
_refine_ls_R_factor_gt           .0562
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0937P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1119
_reflns_number_gt                1893
_reflns_number_total             3500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cf6125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2200628
_cod_database_fobs_code          2200628