Configuration and Conformation of (3<i>S</i>,3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-4-Methyl-7-(2-propyl)-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-3-benzofurancarboxylic Acid
Adovasio, V.; Nardelli, M.; Chelucci, G.; Saba, A.; Acta Crystallographica Section C 51 (1995) 2166–2169; doi:10.1107/S0108270195005361

data_2004031
_publ_section_title
;Configuration and Conformation of
 (3<i>S</i>,3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-4-Methyl-7-(2-propyl)-2-oxo-2,3,3a,4,5,6,7,7a-octahydro-3-benzofurancarboxylic
 Acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2166
_journal_page_last               2169
_journal_paper_doi               10.1107/S0108270195005361
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'C13 H20 O4'
_chemical_formula_sum            'C13 H20 O4'
_chemical_formula_weight         240.30
_chemical_melting_point          409.5(5)
_chemical_name_systematic
;
(3S,4R,7S,8R,9R)-4-methyl-7-(2-propyl)-4,5,6,7,8,9-hexahydro-2-oxo-
3-benzofuranoic acid
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.067(7)
_cell_length_b                   8.425(3)
_cell_length_c                   9.597(4)
_cell_measurement_radiation      CuK\a~1~
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      15
_cell_measurement_wavelength     1.540562
_cell_volume                     1379.9(9)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics
;
 ORTEP (Johnson, 1965); PLUTO (Motherwell & Clegg, 1976)
;
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0242
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -020
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -010
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -01
_diffrn_reflns_number            2965
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         70.42
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .695
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'small needle'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .12
_refine_diff_density_max         .20
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       .0170(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   .817
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    'calc. riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_obs          .0380
_refine_ls_shift/esd_max         .027
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0493P)^2^]   where   P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1298
_refine_ls_wR_factor_obs         .0891
_reflns_number_observed          1219
_reflns_number_total             2615
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1174.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '409-410 K' was changed to '409.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(F~o~^2^)+(0.0493P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F~o~^2^)+(0.0493P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004031