Scalemic myrionsumamide A, tetracyclic skeleton alkaloids from Myrioneuron effusum
Zhang, Jia-Hui; Cao, Mingming; Zhang, Yu; Li, Xiao-Hui; Gu, Yu-Cheng; Li, Xiao-Nian; Di, Ying-Tong; Hao, Xiao-Jiang; RSC Advances 12 (2022) 28147–28151; doi:10.1039/D2RA05342J

data_7245606
_publ_section_title
;
 Scalemic myrionsumamide A, tetracyclic skeleton alkaloids from
 Myrioneuron effusum
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              28147
_journal_page_last               28151
_journal_paper_doi               10.1039/D2RA05342J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C15 H24 N2 O2'
_chemical_formula_sum            'C15 H24 N2 O2'
_chemical_formula_weight         264.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.7820(10)
_cell_angle_beta                 96.8930(10)
_cell_angle_gamma                108.4380(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0436(5)
_cell_length_b                   11.4268(6)
_cell_length_c                   12.7535(6)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.22
_cell_measurement_theta_min      4.10
_cell_volume                     1372.67(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17390
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.303
_diffrn_reflns_theta_min         3.505
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          1.650
_exptl_crystal_size_mid          1.170
_exptl_crystal_size_min          0.480
_exptl_transmission_factor_max   0.7533
_exptl_transmission_factor_min   0.2720
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0744
_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^)+(0.1396P)^2^+1.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4598
_reflns_number_total             4629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05342j2.cif
_cod_data_source_block           cu_hmen50_0m
_cod_database_code               7245606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              54773