Sporormiellin A, the first tetrahydrofuran-fused furochromone with an unprecedented tetracyclic skeleton from Sporormiella minima
Xiong, Hui; Xiao, Gao-Keng; Chen, Guo-Dong; Chen, He-Ru; Hu, Dan; Li, Xiao-Xia; Zhong, Shi-Wei; Guo, Liang-Dong; Yao, Xin-Sheng; Gao, Hao; RSC Adv. 4 (2014) 24295–; doi:10.1039/C4RA02491E

data_7235644
_publ_section_title
;
 Sporormiellin A, the first tetrahydrofuran-fused furochromone with an
 unprecedented tetracyclic skeleton from Sporormiella minima
;
_journal_issue                   46
_journal_name_full               'RSC Adv.'
_journal_page_first              24295
_journal_paper_doi               10.1039/C4RA02491E
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H14 O7'
_chemical_formula_sum            'C16 H14 O7'
_chemical_formula_weight         318.27
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2831(2)
_cell_length_b                   12.4744(3)
_cell_length_c                   16.0184(4)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      62.8100
_cell_volume                     1455.31(6)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0181821000
_diffrn_orient_matrix_UB_12      0.0557835000
_diffrn_orient_matrix_UB_13      -0.0854182000
_diffrn_orient_matrix_UB_21      0.0193630000
_diffrn_orient_matrix_UB_22      -0.1091780000
_diffrn_orient_matrix_UB_23      -0.0440851000
_diffrn_orient_matrix_UB_31      -0.2098096000
_diffrn_orient_matrix_UB_32      -0.0149470000
_diffrn_orient_matrix_UB_33      0.0033834000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11414
_diffrn_reflns_theta_full        62.70
_diffrn_reflns_theta_max         62.70
_diffrn_reflns_theta_min         4.49
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0595P)^2^+0.3648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2189
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02491e2.cif
_cod_data_source_block           sporormiellin
_cod_database_code               7235644
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.08) H7(0.048) H8(0.054) H16A(0.094) H16B(0.094) H16C(0.094)
 H9(0.054) H2(0.056) H15A(0.069) H15B(0.069) H3A(0.043) H1A(0.094) H1B(0.094)
 H1C(0.094)
 Fixed X: H3(0.6738) H7(0.7741) H8(0.7562) H16A(0.395) H16B(0.3339)
 H16C(0.2691) H9(0.7025) H2(0.921) H15A(1.0407) H15B(1.0473) H3A(0.5759)
 H1A(0.7253) H1B(0.7099) H1C(0.8947)
 Fixed Y: H3(0.565) H7(0.2501) H8(0.4189) H16A(0.3427) H16B(0.4018)
 H16C(0.284) H9(0.5688) H2(0.0063) H15A(0.171) H15B(0.149) H3A(0.0657)
 H1A(0.0601) H1B(-0.0513) H1C(-0.0174)
 Fixed Z: H3(0.3826) H7(0.6108) H8(0.6704) H16A(0.0167) H16B(0.0985)
 H16C(0.0816) H9(0.5905) H2(0.2407) H15A(0.2444) H15B(0.1475) H3A(0.2403)
 H1A(0.093) H1B(0.1379) H1C(0.0952)
;