(5<i>R</i>,6<i>S</i>,8<i>S</i>,9<i>R</i>,14<i>R</i>,15<i>R</i>,17<i>R</i>,18<i>S</i>,21<i>S</i>,24<i>R</i>,26<i>S</i>,27<i>R</i>)-5α-Chloro-16,24-cyclo-13,14-secoergost-2-ene-18,26-dioic acid-14:17,14:27-diepoxy-6β,13,20,22-tetrahydroxy-1,15-dioxo-γ-lactone δ-lactone methanol solvate monohydrate
Sammer Yousuf; M. Iqbal Choudhary; Atta-ur-Rahman; Shazia Anjum; Hoong-Kun Fun; Shamsher Ali; Acta Crystallographica Section E 61 (2005) o3523–o3525; doi:10.1107/S1600536805030011

data_2206914
_publ_section_title
;(5<i>R</i>,6<i>S</i>,8<i>S</i>,9<i>R</i>,14<i>R</i>,15<i>R</i>,17<i>R</i>,18<i>S</i>,21<i>S</i>,24<i>R</i>,26<i>S</i>,27<i>R</i>)-5\a-Chloro-16,24-cyclo-13,14-secoergost-2-ene-18,26-dioic
 acid-14:17,14:27-diepoxy-6\b,13,20,22-tetrahydroxy-1,15-dioxo-\g-lactone
 \d-lactone methanol solvate monohydrate
;
_journal_coeditor_code           CI6649
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3523
_journal_page_last               o3525
_journal_paper_doi               10.1107/S1600536805030011
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H31 Cl O10, C H4 O, H2 O'
_chemical_formula_moiety         'C28 H31 Cl O10, C H4 O, H2 O'
_chemical_formula_sum            'C29 H37 Cl O12'
_chemical_formula_weight         613.04
_chemical_melting_point          549.5(15)
_chemical_name_common            'Physalin H'
_chemical_name_systematic
;
(5R,6S,8S,9R,14R,15R,17R,18S,21S,24R,26S,27R)-5\a-Chloro-
 16,24-cyclo-13,14-secoergosta-2-ene-18,26-dioic acid-14:17,14:27-diepoxy-
 6\b,13,20,22-tetrahydroxy-1,15-dioxo-\g-lactone \d-lactone 5\a-chloro
 methanol solvate monohydrate
;
_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                   13.0931(5)
_cell_length_b                   13.5932(6)
_cell_length_c                   15.6098(6)
_cell_measurement_reflns_used    15020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      1.99
_cell_volume                     2778.19(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and  PLATON (Spek, 2003)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15825
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.8971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.253
_refine_ls_abs_structure_details 'Flack (1983), 2520 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+1.2367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5545
_reflns_number_total             5745
_reflns_threshold_expression     'I > 2s(I)'
_cod_data_source_file            ci6649.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 2.4.1 from
2010-06-29.

'_geom_hbond_publ_flag' value 'YES' changed to 'yes'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

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

The following automatic conversions were performed:

'_chemical_melting_point' value '548-551K' was changed to '549.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '548-551K' was changed to '549.5(15)'
- the average value was taken and precision was
estimated.

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

'_geom_hbond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206914
_cod_database_fobs_code          2206914