Crystal structure of <i>rac</i>-(3a<i>R</i>,4<i>S</i>,5a<i>R</i>,6<i>S</i>,9<i>R</i>,10a<i>S</i>,10b<i>R</i>)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[<i>e</i>]inden-4-ol monohydrate
Schäfer, Andreas; Golz, Christopher; Preut, Hans; Strohmann, Carsten; Hiersemann, Martin; Acta Crystallographica Section E 71 (2015) o690–o691; doi:10.1107/S2056989015015698

data_2241063
_publ_section_title
;
 Crystal structure of
 <i>rac</i>-(3a<i>R</i>,4<i>S</i>,5a<i>R</i>,6<i>S</i>,9<i>R</i>,10a<i>S</i>,10b<i>R</i>)-3a,5a,9-trimethyltetradecahydro-6,9-epoxycyclohepta[<i>e</i>]inden-4-ol
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o690
_journal_page_last               o691
_journal_paper_doi               10.1107/S2056989015015698
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H28 O2, H2 O'
_chemical_formula_moiety         'C17 H28 O2, H2 O'
_chemical_formula_sum            'C17 H30 O3'
_chemical_formula_weight         282.41
_chemical_name_systematic
'<i>rac</i>-(3a<i>R</i>,4<i>S</i>,5a<i>R</i>,6<i>S</i>,9<i>R</i>,10a<i>S</i>,10b<i>R</i>)-3a,5a,9-Trimethyltetradecahydro-6,9-epoxycyclohepta[<i>e</i>]inden-4-ol monohydrate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.3756(9)
_cell_length_b                   25.3756(9)
_cell_length_c                   9.6397(6)
_cell_measurement_reflns_used    5041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7770
_cell_measurement_theta_min      2.5370
_cell_volume                     6207.2(5)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36469
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plank
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4846
_reflns_number_total             6781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fk2090sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6207.2(6)
_cod_database_code               2241063
_cod_database_fobs_code          2241063
_shelx_hkl_checksum              92536
_shelx_res_checksum              5794
_shelxl_version_number           2.013