Omadacycline dihydrate, C<sub>29</sub>H<sub>40</sub>N<sub>4</sub>O<sub>7</sub>·2H<sub>2</sub>O, from X-ray powder diffraction data.
Kaduk, James A.; Boaz, Nicholas C.; Gates-Rector, Stacy; Gindhart, Amy M.; Blanton, Thomas N.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 292–295; doi:10.1107/S2056989024001403

data_2023033
_publ_section_title
;
 Omadacycline dihydrate,
 C<sub>29</sub>H<sub>40</sub>N<sub>4</sub>O<sub>7</sub>&#xb7;2H<sub>2</sub>O,
 from X-ray powder diffraction data.
;
_journal_coeditor_code           HB8082
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              292
_journal_page_last               295
_journal_paper_doi               10.1107/S2056989024001403
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C29 H40 N4 O7, 2H2 O'
_chemical_formula_moiety         'C29 H40 N4 O7, 2(H2 O)'
_chemical_formula_sum            'C29 H40 N4 O8.961'
_chemical_formula_weight         588.03
_chemical_name_common            'omadacycline dihydrate'
_chemical_name_systematic
'(4<i>S</i>,4a<i>S</i>,5a<i>R</i>,12a<i>R</i>)-4,7-Bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4<i>H</i>-tetracene-2-carboxamide dihydrate'
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           'created in GSAS-II'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   24.34430(7)
_cell_length_b                   24.34430
_cell_length_c                   14.55212(4)
_cell_measurement_temperature    295
_cell_volume                     7468.81(3)
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>GSAS-II</i> (Toby & Von Dreele, 2013)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  '11-BM, APS'
_diffrn_radiation_monochromator  'double Si(111) sngle crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45813
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.006
_exptl_crystal_density_diffrn    1.1766
_pd_block_id                     2023-10-31T13:21|8136_5|noname|APS11BM
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_spec/anal         1000
_pd_instr_location               'Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.00100
_pd_meas_2theta_range_max        49.99654
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49575
_pd_meas_scan_method             step
_pd_phase_name                   'omadacycline (H2O)2'
_pd_proc_info_datetime           2023-10-31T13:21
_pd_proc_info_excluded_regions
;
Th regions 0.5-2.0 and 25.0-50.0\% contained no peaks.
;
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 6 terms:
    242.80(28), -5.7(4), -17.4(4), 6.6(4), 19.4(3), -39.10(30),
  Background peak parameters: pos, int, sig, gam:
    5.635, 59368.501, 16287.514, 0.100,
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,0) = 0.081(5);
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.163, -0.126, 0.063, 0.000, 0.000, 0.002,
;
_pd_proc_ls_prof_R_factor        0.04837
_pd_proc_ls_prof_wR_expected     0.04253
_pd_proc_ls_prof_wR_factor       0.06113
_pd_spec_mounting                'Kapton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3
_pd_spec_size_equat              1.5
_pd_spec_size_thick              1.5
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.361
_refine_ls_goodness_of_fit_all   1.470
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     148
_refine_ls_number_restraints     112
_refine_ls_shift/su_max          4.7227
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.06233
_reflns_number_total             1462
_cod_data_source_file            hb8082sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023033.cif.'
_cod_original_cell_volume        7468.81(2)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2023033