# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2388758'
loop_
_audit_author_name
_audit_author_address
'Sayan Basu and Norein Sakander'
;CSIR Indian Institute of Integrative Medicine (IIIM), Jammu
India
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-03
_audit_creation_method           'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_cell_length_a                   8.44401(12)
_cell_length_b                   14.3851(2)
_cell_length_c                   25.1080(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3049.83(7)
_cell_measurement_temperature    295.98(10)
_cell_measurement_reflns_used    9370
_cell_measurement_theta_min      3.5050
_cell_measurement_theta_max      74.3720
_cell_oxdiff_length_a            8.44872(18)
_cell_oxdiff_length_b            14.3767(3)
_cell_oxdiff_length_c            25.1088(3)
_cell_oxdiff_angle_alpha         90.0382(12)
_cell_oxdiff_angle_beta          90.0039(13)
_cell_oxdiff_angle_gamma         90.0502(17)
_cell_oxdiff_volume              3049.83(9)
_cell_oxdiff_measurement_reflns_used 9370
_exptl_absorpt_correction_T_min  0.71830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.678
_oxdiff_exptl_absorpt_empirical_full_max 1.738
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      295.98(10)
_diffrn_ambient_environment      air
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12425
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.0720
_diffrn_reflns_theta_max         76.7670
_diffrn_measured_fraction_theta_max 0.8400
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1247902000
_diffrn_orient_matrix_UB_12      -0.0739762000
_diffrn_orient_matrix_UB_13      -0.0145344000
_diffrn_orient_matrix_UB_21      0.1070664000
_diffrn_orient_matrix_UB_22      -0.0352158000
_diffrn_orient_matrix_UB_23      -0.0453845000
_diffrn_orient_matrix_UB_31      0.0788231000
_diffrn_orient_matrix_UB_32      -0.0690650000
_diffrn_orient_matrix_UB_33      0.0386458000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  10.00   0.50    0.30    --   47.10 -67.00 138.00   60
  2  ω     51.00  78.00   0.50    0.30    --  106.21 -67.00 138.00   54
  3  ω     -5.00  23.00   0.50    0.30    --   47.10 -19.00   0.00   56
  4  ω     35.00  67.00   0.50    0.30    --  106.21 -61.00 -30.00   64
  5  ω     25.00  93.00   0.50    0.30    --   47.10-125.00 -90.00  136
  6  ω    -22.00  18.00   0.50    0.30    --  -47.10  19.00 -90.00   80
  7  ω    -54.00 -28.00   0.50    0.30    --  -97.00  45.00-120.00   52
  8  ω    -73.00 -26.00   0.50    0.30    --  -97.00  61.00 -60.00   94
  9  ω    -54.00 -29.00   0.50    0.30    --  -97.00  45.00-180.00   50
 10  ω    -54.00 -27.00   0.50    0.30    --  -97.00  45.00 -60.00   54
 11  ω    -53.00 -25.00   0.50    0.30    --  -97.00  45.00-150.00   56
 12  ω    -50.00 -25.00   0.50    0.30    --  -97.00  45.00 -30.00   50
 13  ω    -86.00 -32.00   0.50    0.30    --  -97.00  68.00 138.00  108
 14  ω    -54.00 -26.00   0.50    0.30    --  -97.00  45.00 120.00   56
 15  ω    -53.00 -27.00   0.50    0.30    --  -97.00  45.00  90.00   52
 16  ω   -124.00 -44.00   0.50    0.30    --  -97.00  88.00  17.00  160
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
0194bc38b8c384f44ba2cba8abbe88729e00042c824
;
_diffrn_oxdiff_digest_hkl        
;
4326041418502b649dcf0b6a07b4f00d16b0ee
;
_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C H O'
