Deacetylnomilin monohydrate
Li, Guo-Qiang; Ye, Yong-Shu; Yang, Yi-Ting; Luo, Hu-Jie; Li, Yao-Lan; Acta Crystallographica Section E 67 (2011) o2561–; doi:10.1107/S1600536811035033

data_2232132
_publ_section_title
;
 Deacetylnomilin monohydrate
;
_journal_coeditor_code           ZS2135
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2561
_journal_paper_doi               10.1107/S1600536811035033
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H32 O8, H2 O'
_chemical_formula_moiety         'C26 H32 O8, H2 O'
_chemical_formula_sum            'C26 H34 O9'
_chemical_formula_weight         490.53
_chemical_name_common            'deacetylnomilin monohydrate'
_chemical_name_systematic
;
1-hydroxy-1,2-dihydroobacunoic acid 3,4-lactone monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
;
Olex2 1.1   (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6037(2)
_cell_length_b                   13.6564(3)
_cell_length_c                   16.2893(4)
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      62.6210
_cell_measurement_theta_min      3.2335
_cell_volume                     2358.83(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire3 Gemini Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        62.71
_diffrn_reflns_theta_max         62.71
_diffrn_reflns_theta_min         4.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983), 1213 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.190(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.2836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3206
_reflns_number_total             3378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        2358.82(9)
_cod_database_code               2232132
_cod_database_fobs_code          2232132