The synthesis of (+)-nemorensic acid
Donohoe, Timothy J.; Guillermin, Jean-Baptiste; Frampton, Christopher; Walter, Daryl S.; Chemical Communications  (2000) 465–; doi:10.1039/b000565g

data_7110865
_publ_section_title
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 The synthesis of (+)-nemorensic acid
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              465
_journal_paper_doi               10.1039/b000565g
_journal_year                    2000
_chemical_formula_sum            'C10 H16 O5'
_chemical_formula_weight         216.23
_chemical_name_common            '(-)-Nemorensic Acid'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4556(2)
_cell_length_b                   11.4227(2)
_cell_length_c                   11.4637(2)
_cell_measurement_reflns_used    7281
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      28.985
_cell_measurement_theta_min      2.517
_cell_volume                     1107.23(4)
_computing_cell_refinement       'SMART V5 & SAINT V5 (Bruker AXS, 1998)'
_computing_data_collection       'SMART V5 (Bruker AXS, 1998)'
_computing_data_reduction        'SAINT V5 (Bruker AXS, 1998)'
_computing_molecular_graphics    'SHELXTL V5.10 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL V5.10 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL V5.10 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL V5.10 (Sheldrick, 1998)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS 1K SMART CCD area detector'
_diffrn_measurement_method       'narrow frame omega 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9403
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_diffrn_standards_number         'see text'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881 Absolute structure not determined'
_refine_ls_abs_structure_Flack   -0.2(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2182
_reflns_number_total             2269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000565gsup1.cif
_cod_data_source_block           0395s
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7110865