(5<i>R</i>)-5-[(<i>S</i>)-α-Hydroxybenzyl]-5-(<small>L</small>-menthyloxy)-4-(1-pyrrolidinyl)furan-2(5<i>H</i>)-one
Alonso, I.; López-Solera, I.; Raithby, P. R.; Acta Crystallographica Section C 52 (1996) 1743–1745; doi:10.1107/S0108270196001023

data_2005071
_publ_section_title
(5<i>R</i>)-5-[(<i>S</i>)-\a-Hydroxybenzyl]-5-(<small>L</small>-menthyloxy)-4-(1-pyrrolidinyl)furan-2(5<i>H</i>)-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1743
_journal_page_last               1745
_journal_paper_doi               10.1107/S0108270196001023
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C25 H35 N O4'
_chemical_formula_weight         413.54
_chemical_name_systematic
;
(5R)-5-[(1''S)-Hydroxybenzyl]-5-(l-menthyloxy)-4-(pyrrolidin-yl)furan-2(5H)-
one
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                92.44(3)
_cell_angle_beta                 105.51(3)
_cell_angle_gamma                106.03(3)
_cell_formula_units_Z            1
_cell_length_a                   7.813(2)
_cell_length_b                   8.058(2)
_cell_length_c                   10.212(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     590.7(3)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992a)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measurement_device       'Rigaku AFC7R 4-circle-diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3086
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       'Transparent block'
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_obs          0.0742
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1683
_refine_ls_wR_factor_obs         0.1324
_reflns_number_observed          1701
_reflns_number_total             3086
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1288.cif
_cod_data_source_block           rosa01
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0431P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        590.7(2)
_cod_database_code               2005071