Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction
Sekharan, Sivakumar; Liu, Xuetao; Yang, Zhuocen; Liu, Xiang; Deng, Li; Ruan, Shigang; Abramov, Yuriy; Sun, GuangXu; Li, Sizhu; Zhou, Tian; Shi, Baime; Zeng, Qun; Zeng, Qiao; Chang, Chao; Jin, Yingdi; Shi, Xuekun; RSC Advances 11 (2021) 17408–17412; doi:10.1039/D1RA03100G

data_7242820
_publ_section_title
;
 Selecting a stable solid form of remdesivir using microcrystal electron
 diffraction and crystal structure prediction
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17408
_journal_page_last               17412
_journal_paper_doi               10.1039/D1RA03100G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C27 H35 N6 O8 P'
_chemical_formula_weight         602.56
_chemical_name_systematic        remdesivir
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.35(7)
_cell_length_b                   12.5(2)
_cell_length_c                   11.52(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1448(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.4016
_diffrn_reflns_av_unetI/netI     0.2907
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19547
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        0.745
_diffrn_reflns_theta_max         0.745
_diffrn_reflns_theta_min         0.071
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             235
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2348
_refine_ls_R_factor_gt           0.1582
_refine_ls_shift/su_max          0.704
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3548
_refine_ls_wR_factor_ref         0.4009
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                1639
_reflns_number_total             3133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03100g2.cif
_cod_data_source_block           Remdesivir_formIV_refined
_cod_original_cell_volume        1453(35)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7242820
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70357