Yuzurimine from of <i>Daphniphyllum macropodum</i> Miq.
Cheng, Ying; He, Xing-Jin; Acta Crystallographica Section E 66 (2010) o3013–; doi:10.1107/S1600536810041188

data_2228131
_publ_section_title
;
 Yuzurimine from of <i>Daphniphyllum macropodum</i> Miq.
;
_journal_coeditor_code           XU5044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3013
_journal_paper_doi               10.1107/S1600536810041188
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H37 N O7'
_chemical_formula_moiety         'C27 H37 N O7'
_chemical_formula_sum            'C27 H37 N O7'
_chemical_formula_weight         487.58
_chemical_name_systematic
;
methyl <i>rel</i>-(3<i>R</i>,6<i>R</i>,10a<i>S</i>,11<i>S</i>,12a<i>S</i>)-
5-acetoxy-5a-acetoxymethyl-12b-hydroxy-3-methyl-
2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-4<i>H</i>-1,6-
methanocyclopenta[1,8]azuleno[4,3-<i>a-g</i>]indole-11-carboxylate
;
_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                   9.5980(3)
_cell_length_b                   9.7437(2)
_cell_length_c                   26.0986(6)
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.0
_cell_volume                     2440.74(11)
_computing_cell_refinement
'<i>CrysAlis Pro CCD</i> (Oxford Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis Pro CCD</i> (Oxford Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis Pro RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with an Eos CCD detector'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8335
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0793P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2236
_reflns_number_total             2836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5044.cif
_cod_data_source_block           I
_cod_database_code               2228131
_cod_database_fobs_code          2228131