Crystal structure of (3aR,4R,5R,7R,8S,9R,9aS,12R)-7-ethyl-5-(1-hydroxy-2-((R)-3-hydroxypyrrolidin-1-yl)ethoxy)-4,7,9,12-tetramethyldecahydro-4,9a-propanocyclopenta[8]annulene-3,8-diol – a pleuromutilin derivative, C26H41NO5
Liang, Yan; Fu, Yun-Xing; Liang, Jian-Ping; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 923–925; doi:10.1515/ncrs-2018-0107

data_8106348
_publ_section_title
;
 Crystal structure of
 (3aR,4R,5R,7R,8S,9R,9aS,12R)-7-ethyl-5-(1-hydroxy-2-((R)-3-hydroxypyrrolidin-1-yl)ethoxy)-4,7,9,12-tetramethyldecahydro-4,9a-propanocyclopenta[8]annulene-3,8-diol
 -- a pleuromutilin derivative, C26H41NO5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1515/ncrs-2018-0107
_journal_volume                  233
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26 H41 N O5'
_chemical_formula_weight         447.60
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6178(8)
_cell_length_b                   13.3335(11)
_cell_length_c                   19.0758(16)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.37
_cell_volume                     2446.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6987
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0300P)^2^+0.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3728
_reflns_number_total             4283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0107_suppl.cif
_cod_data_source_block           2_a
_cod_database_code               8106348
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              76097
_shelx_hkl_checksum              79097
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">This work was financed by
 National Key Technology Support Program (No. 2015BAD11B02) and
 Agricultural Science and Technology Innovation Program (ASTIP, No.
 CAASASTIP-2014-LIHPS-04)</span>
<span class="fundref-subname" data-id=""></span>
<span class="fundref-grant"></span>.
</span>
;