<i>cis,cis</i>-Ceratospongamide monohydrate
Mitsunobu Doi; Akiko Asano; Acta Crystallographica Section E 58 (2002) o834–o836; doi:10.1107/S1600536802011558

data_2201550
_publ_section_title
;
 <i>cis,cis</i>-Ceratospongamide monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o834
_journal_page_last               o836
_journal_paper_doi               10.1107/S1600536802011558
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C41 H49 N7 O6 S, (H2 O)'
_chemical_formula_sum            'C41 H51 N7 O7 S'
_chemical_formula_weight         785.95
_chemical_name_common            cs2
_chemical_name_systematic
;
 cis,cis-Ceratospongamide monohydrate (from MPD-water solution)
 cyclo(-Ile-Oxz-Phe-Pro-Thz-Phe-Pro-)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.728(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.037(3)
_cell_length_b                   13.239(3)
_cell_length_c                   14.158(3)
_cell_measurement_reflns_used    15361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      2.19
_cell_volume                     2065.5(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'Raster3D (Merritt & Bacon, 1997)'
_computing_publication_material  'PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick & Gould, 1996)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience M18XCE rotating-anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13044
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0.13
_diffrn_standards_interval_count 13044
_diffrn_standards_number         52
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.432
_refine_ls_abs_structure_details '(Flack, 1983), 3058 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.3572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                5679
_reflns_number_total             8394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6144.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201550
_cod_database_fobs_code          2201550